Highlights of Chemical Physics (DCP) Talks @ APS 2022 March Meeting
American Physics Society (APS) March meeting is one of the largest physics meetings in the world. In 2022, the meeting will take place in Chicago.
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TABLE 1: Highlights of Chemical Physics (DCP) Talks @ APS 2022 March Meeting
| Paper | Author(s) | |
|---|---|---|
| 1 | The Real Cost of Chemical Simulation on Quantum Computers Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We highlight how techniques from classical simulation of chemistry reduce resource costs by orders of magnitude to demonstrate the potential of discovery at the interface between molecular simulation science and quantum information. |
Nicholas Rubin; |
| 2 | Making Small Quantum Computers Do Big Things with The Quantum Many Body Expansion Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We investigate the use of a quantum many body expansion method (qMBE) for use on quantum computers. |
Katherine Klymko ; Wayne Mullinax ; Andres Montoya Castillo ; Wibe de Jong ; Norm Tubman; |
| 3 | Quantum Subspace Methods for Quantum Chemistry Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: This work proposes a novel approach to reduce ansatz circuit depth and the number of qubits by mutual-information-based permutation of qubits and iterative folding of ansatz into an effective Hamiltonian. |
Yu Zhang; |
| 4 | Towards Discovery in Chemistry with Quantum Computers Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: I will give an overview of the elements that enter such algorithms and focus on state preparation, highlighting our work on problem-tailored ansatze. |
Sophia Economou; |
| 5 | The Role of Symmetries in The ADAPT Variational Quantum Eigensolver Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this work we investigate the role of different symmetries when constructing a reference and operator pool play in the convergence behavior of ADAPT-VQE. |
Luke Bertels ; Harper Grimsley ; Sophia Economou ; Edwin Barnes ; Nicholas Mayhall; |
| 6 | Details of Classical Optimization in ADAPT-VQE Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this work, we discuss numerical problems in the context of ADAPT-VQE and how to modify the algorithm to avoid them. |
Harper Grimsley ; Edwin Barnes ; Sophia Economou ; Nicholas Mayhall; |
| 7 | Emerging Hybrid Quantum-classical Algorithms for Quantum Chemistry Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: As an illustrative application, we present the classical entanglement forging method [2], derived and implemented to perform quantum simulation of electronic problems. |
Mario Motta ; Julia Rice; |
| 8 | Quantum Chemistry with Near-Clifford Circuits Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this work, we investigate how far we can go with classical or close-to-classical treatment while staying within the framework of quantum circuits. |
Philipp Schleich ; Abhinav Anand ; Joseph Boen ; Lukasz Cincio ; Jakob Kottmann ; Pavel Dub ; Alan Aspuru-Guzik; |
| 9 | Polynomial Depth Quantum Circuits for Time Evolution of Heisenberg Models Using The Yang-Baxter Equation Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: This study focuses on simulating the time dynamics of 1-D integrable spin chains with nearest-neighbor interactions. |
Sahil Gulania ; Bo Peng ; Yuri Alexeev ; Niranjan Govind; |
| 10 | Velocity Map Imaging at Molecular Ice Surfaces Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We study photodesorption induced by pulsed UV-VUV irradiation of a thick film of molecules frozen onto the repeller plate of a velocity map imaging [1] setup. |
David Parker; |
| 11 | Probing The Kinetics and Dynamics at Surfaces Using Ion Imaging Methods Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: I will introduce the use of slice imaging to measure catalytic rates for site-specific elementary reactions thus offering remarkable opportunities to advance our fundamental understanding of heterogeneous catalysis. |
Theofanis Kitsopoulos; |
| 12 | Velocity Map Imaging of Weakly- or Quasi-bound Autodetached Electrons in Transient Complex Anions Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We describe how we have prepared these neutral reaction complexes by photodetachment of the stable ion-molecule complex formed between the hydroxide anion and alkenes. |
Caroline Jarrold; |
| 13 | Artifical Neural Networks for Processing Velocity Map Images Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We present the first demonstration of artificial neural networks (ANNs) for the removal of Poissonian noise in velocity map imaging (VMI) measurements with very low overall counts. |
Dave Townsend; |
| 14 | Absolute-phase-resolved Strong-field Ionization Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Recently, we have developed an in-situ method for measuring the absolute CEP of elliptical polarized few-cycle pulse without assistance of theoretical modelings ADDIN EN.CITE Debrah20191891[1]1891189117Debrah, Duke A.Stewart, Gabriel A.Basnayake, GihanTisch, John W. G.Lee, Suk KyoungLi, WenDirect in-situ single-shot measurements of the absolute carrier-envelope phases of ultrashort pulsesOptics LettersOpt. |
Yasashri Ranathunga ; Duke Debrah ; Gabriel Stewart ; Suk Kyoung Lee ; Wen Li; |
| 15 | Dynamics of Glassy Polymers Under Nanoscale Confinement Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this talk, I will focus on how the effects of the two interfaces combine to produce changes to the whole-film dynamics as revealed by recent experiments conducted by our group on the glass transition temperature and effective viscosity of thin films of random copolymers [1,2] and polymers chemically mildly modified by ultra-violet ozone treatment [3-5]. |
Ophelia Tsui; |
| 16 | Structure and Dynamics of Star-polymer/Polymer Composites Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Accordingly, we study how the properties of polymer melts are altered by the addition of a small fraction of star polymer, thereby creating a star polymer/polymer composites. |
Cesar Castro ; Francis Starr; |
| 17 | Irreversible Adsorption in Polymer Nanocomposites Perturbs Local Tg and Dynamics Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this study, we demonstrate a novel approach combining stepwise assembly of polymer nanocomposites—that is, sequential preparation of adsorbed and unadsorbed regions—with direct characterization techniques such as transmission electron microscopy and fluorescence spectroscopy. |
Katelyn Randazzo ; Rodney Priestley ; Biao Zuo; |
| 18 | Effect of SiO2 on Polymer Dynamics in PEO / Nanocomposites: A Combined Experimental and Computational Approach Related Papers Related Patents Related Grants Related Orgs Related Experts Details Abstract: The dynamics of polymers in PEO / SiO 2 nanocomposites is investigated experimentally utilizing dielectric relaxation spectroscopy (DS) over a broad range of frequencies and for … |
Spiros Anastasiadis ; Kiriaki Chrissopoulou ; Eleni Papananou ; Albert Power ; Anastassia Rissanou ; Vagelis Harmandaris ; Massimiliano Labardi; |
| 19 | Conflicting Role of Plasticization in Nanorheology of Out-of-equilibrium Thin Polystyrene Films Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We have explored dewetting hole growth dynamics in high molecular weight polystyrene (PS) thin films plasticized by dioctyl phthalate (DOP). |
Mithun Chowdhury ; Mithun Madhusudanan ; Jotypriya Sarkar; |
| 20 | Activation Free Energy Gradient Controls Interfacial Mobility Gradient in Thin Polymer Films Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We examine the mobility gradient in the interfacial region of substrate-supported polymer films using molecular dynamics simulations and interpret these gradients within the string model of glass-formation. |
Jack Douglas ; Francis Starr ; Wengang Zhang; |
| 21 | Annealing Matters: Shear Wave Propagation Through A Dissimilar Polymer-Polymer Interface at MHz Frequencies Measured By QCM Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Collecting these ideas, we hypothesize that the mechanism underlying strong dynamic coupling across dissimilar polymer-polymer interfaces may be related to impedance matching, where similar moduli and densities and larger interfacial widths translate to more transmission of phonon modes or acoustic waves through the interface. |
Yannic Gagnon ; Justin Burton ; Connie Roth; |
| 22 | How The Polymer Electrolyte PEO/LiTFSI Penetrates Narrow Pores Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We investigate if and how the ionic conductivity and chain mobility of a polymer electrolyte is affected during imbibition and following imbibition in nanopores. |
George Floudas ; Chien-Hua Tu ; Hans-Juergen Butt; |
| 23 | Impact of Covalently Attached Model Probes on Polymer Physical Properties – A Quantitative Assessment Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: This work focuses on quantitatively understanding the impact of molecular probes on chain conformation and Tg (bulk and thin film) using amino pyrene and Sudan IV covalently attached to high and low molecular weight polymer model systems, assessed over a wide range of concentrations. |
Mikaela Sadri; |
| 24 | Thermal and UV Stability of Organic Glasses Under Extreme Nanoconfinement Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Here we investigate thermal and UV degradations of highly confined indomethacin (IMC, T g = 316 K) in silica NPs (3 – 30 nm average pore sizes). |
Yueli Chen ; Haonan Wang ; Ahmad Abadi ; Zahra Fakhraai; |
| 25 | Gradient of Segmental Dynamics in Stereoregular Poly(Methyl Methacrylate) Melts Confined Between Pristine or Oxidized Graphene Sheets Related Papers Related Patents Related Grants Related Orgs Related Experts Details Abstract: Segmental dynamics in unentangled isotactic, syndiotactic, and atactic poly(methyl methacrylate) (i-, a-, and s-PMMA) melts confined between pristine graphene, reduced graphene … |
Alireza Foroozani Behbahani ; Vagelis Harmandaris; |
| 26 | How Do End-Tethered Chains Alter The Local Glass Transition Temperature Next to Solid Substrates? Related Papers Related Patents Related Grants Related Orgs Related Experts Details Abstract: Grafted polymer chains are widely used for modifying interfacial interactions in polymer materials and nanocomposites, but the mechanisms by which the changes to material … |
James Merrill ; Carl Li ; Connie Roth; |
| 27 | Polymer / Graphite Oxide Nanocomposites Before and After Thermal Reduction Related Papers Related Patents Related Grants Related Orgs Related Experts Details Abstract: Nanocomposites of hyperbranched polymers with graphitic materials are investigated with respect to their structure, thermal properties as well as the dynamics of the polymer. … |
Kiriaki Chrissopoulou ; Krystalenia Androulaki ; Spiros Anastasiadis ; Massimiliano Labardi; |
| 28 | Insights Into The Physics of Glass Formation from Simulations of Thin Film Dynamics Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We find that the phenomenology of altered thin films dynamics is profoundly at odds with predictions of a number of theories of glass formation. |
David Simmons ; Asieh Ghanekarade; |
| 29 | An Experimental and Modeling Comparison of The Dynamics of Capped and Freestanding Films Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We compare the influence of two different types of interfaces on the segmental dynamics of poly(2-chlorostyrene) (P2ClS): the simple free surface of freestanding films vs. the solid adsorbing surface of Aluminum (Al) capped films. |
Ronald White ; Jane Lipson ; Jijian Song ; Simone Napolitano; |
| 30 | Understanding Fracture Behavior of Brittle Polymeric Glasses Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We attempt to explore the basic concepts of fracture mechanics using polymethyl methacrylate, polystyrene, physically aged polylactic acid and polycarbonate. |
Chaitanya Ramanand Gupta ; Shi-Qing Wang; |
| 31 | Role of Local Structure in The Enhanced Dynamics of Deformed Polymer Glasses Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this study, we performed molecular dynamics simulations for polymer glasses under a series of constant stresses and propose an extension of the Eyring model with a machine-learned structural field, softness. |
Entao Yang ; Robert Riggleman; |
| 32 | Using The TNM Model to Reproduce Reported Anomalous Structural Recovery Data in Light of Temperature Variability in Vacuum Oven-based Experiments Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: , and a second plateau was not reproduced in the work from Koh and Simon [Koh, Y. P., & Simon, S. L. (2013). |
Shuang Jin ; Gregory McKenna; |
| 33 | Glass Transition of Random Heteropolymer Melts Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Here, we use atomistic MD simulations to explore the factors affecting glass transition temperature (T g) of a complex class of RHPs. |
Tianyi Jin ; Shayna Hilburg ; Alfredo Alexander-Katz; |
| 34 | Model for Mechanical Behavior of Glassy Polymers Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We propose a new model, where an additional physical mechanism accounting for changes in the packing efficiency is included. |
Grigori Medvedev ; James Caruthers; |
| 35 | The Molecular Weight Dependence of Tg in Polymers Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Here we review and evaluate these theories in the context of experiments on Tg(M) on many polymer chemistries, from monomer to the "infinite" chain limit; these data show a general M-dependence that can be simply related to measures of chain bulkiness and flexibility, and are a challenge to existing theories. |
Peter Olmsted ; Johan Mattsson ; Matthew Reynolds ; Robin Masurel ; Daniel Baker; |
| 36 | Overaging Under Stress in Polymer Glasses? Larger Yield Stress Despite Faster Segmental Dynamics! Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Direct measurements of structural relaxation time using a probe reorientation technique enable us to address this issue. |
Masoud Razavi ; Enran Xing ; Mark Ediger; |
| 37 | Effect of Large Deformation on The Linear Viscoelastic Response of A Glassy Polymer Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We now report that the loading-unloading cycle also significantly changes the viscoelastic spectrum of a PMMA-PBMA co-polymer deformed at Tg-35°C. |
Hosup Song ; James Caruthers; |
| 38 | Study of Sub-Tg Relaxation in Plasticized Polycarbonate with The Quartz Crystal Microbalance Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Here we discuss the use of the rheometric quartz crystal microbalance (RheoQCM) as a fixed frequency rheometer operating at 15 MHz to study the rheological properties of bisphenol-A polycarbonate (PC) from -30 °C up to 180 °C. |
Qifeng Wang ; Christopher Soles ; Jack Douglas ; Kenneth Shull; |
| 39 | Long-wavelength Fluctuations and Dimensionality Crossover in Confined Liquids Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We develop a Debye model for the density of vibrational states of confined liquid systems and perform extensive numerical simulations. |
Jing Yang; |
| 40 | Acrylic Paints: An Atomistic View of Polymer Structure and Effects of Environmental Pollutants Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Through a multi-scale computational methodology, we aim at a fundamental understanding of these processes in acrylic materials present in contemporary paintings. |
Aysenur Iscen ; Nancy Forero-Martinez ; Omar Valsson ; Kurt Kremer; |
| 41 | Towards A Realistic Description of H3O+ and OH- Transport Through Confined Environments Using Machine Learning and An Order-N Framework for Condensed-Phase Hybrid Density Functional Theory Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this work, we use this approach to generate high-quality training data at the dispersion-inclusive hybrid DFT level for training a reactive machine-learned potential to study how confinement affects the diffusion of H 3O+(aq) and OH-(aq) at experimentally relevant length and time scales. |
Robert Distasio; |
| 42 | Fueling A Data-Driven Machine Learning Model for H3O+ and OH- Transport Through Confined Aqueous Environments: A High-Throughput Order-N Framework for Condensed-Phase Hybrid Density Functional Theory at Work Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: To overcome this limitation, we have developed a highly accurate linear-scaling (order- N) approach for treating finite-gap (homogeneous and heterogeneous) systems without system-dependent parameters. |
Hsin-Yu Ko ; Marcos Calegari Andrade ; Zachary Sparrow ; Brian Ernst ; Jalen Harris ; Robert Distasio; |
| 43 | Optimization and Performance of RMG DFT-based Electronic Structure Software on Exascale Architectures Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: The RMG software package for electronic structure calculations has been optimized for pre-exascale machines such as Summit at ORNL, and we describe the work being done to port RMG to exascale-class machines. |
Emil Briggs ; Wenchang Lu ; Jerry Bernholc; |
| 44 | CPU-GPU Optimization and Performance of RMG Linear-scaling Module with Optimally Localized Orbitals Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: For GPU acceleration, we implemented explicit memory management for multiple GPUs and CPU cores per node, which can be easily adapted to either CUDA (Nvidia) or HIP (AMD) programming environment. |
Wenchang Lu ; Emil Briggs ; Jerry Bernholc; |
| 45 | Large-Scale Materials Science Codes Porting Strategies for Next Generation Exascale Architectures Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this talk, we will focus on our experiences navigating this portability effort for the BerkeleyGW software package. |
Mauro Del Ben ; Steven Louie ; Jack Deslippe; |
| 46 | GPU-Acceleration of Large-Scale Full-Frequency GW Calculations Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We present a GPU acceleration study of the full-frequency GW method for periodic systems, as implemented in the WEST code [http://west-code.org]. |
Victor Yu ; Marco Govoni; |
| 47 | QMCPACK Performance Portability on NVIDIA and AMD GPUs Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We show current performance for materials calculations on NVIDIA and AMD GPUs with a broad range of electron counts and analyze the remaining inefficiencies. |
Ye Luo ; Peter Doak ; Paul Kent; |
| 48 | Using High Accuracy Many-body Methods (QMC and SCI) to Describe Ground State and Excited State Properties of Strongly Correlated Battery Cathodes Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this talk we use a combination of Diffusion Monte Carlo (DMC) and select Configuration Interaction (sCI) for solids to describe the orbitals of LiCoO$_2$, leading to a better description of the band gaps of strongly correlated transition metal oxide materials and open the path to more reliable and trial-wavefunction invariant DMC calculations. |
Anouar Benali ; kevin gasperich ; Tomas Rojas ; Vijay Singh ; Pallab Barai ; Anh Ngo ; Hyeondeok Shin; |
| 49 | Forces, Stresses and Related Properties in Solids By Plane-wave Auxiliary-field Quantum Monte Carlo Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We present accurate calculations of interatomic force and stress in solid state systems, using the plane-wave auxiliary-field quantum Monte Carlo (PW-AFQMC) method [1] . |
Siyuan Chen ; Fengjie Ma ; Shiwei Zhang; |
| 50 | Ab Initio Calculations in Atoms, Molecules, and Solids, Treating Spin-Orbit Coupling and Electron Interaction on Equal Footing Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We have incorporated explicit, non-perturbative treatment of spin-orbit coupling into ab initio auxiliary-field quantum Monte Carlo (AFQMC) calculations. |
Brandon Eskridge ; Henry Krakauer ; Hao Shi ; Shiwei Zhang; |
| 51 | Electronic Structure Calculations at Finite Temperature Using The Piecewise Interaction Picture Density Matrix Quantum Monte Carlo Approach Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this work, we present a modification to the propagator in density matrix quantum Monte Carlo methods (DMQMC) which is a method to sample the N-body density matrix for an electronic Hamiltonian. |
William Van Benschoten ; James Shepherd; |
| 52 | Rapid Generation of Optimal Generalized Monkhorst-Pack Grids Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We present these algorithms and several software tools in which they are implemented, including a C++ library with a Python interface designed for integration with third-party software packages. |
Yunzhe Wang ; Pandu Wisesa ; Adarsh Balasubramanian ; Shyam Dwaraknath ; Tim Mueller; |
| 53 | Quantum Machine-Learning Algorithm for Complex Chemical Systems Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this talk, I will give a brief overview of developing quantum algorithms for electronic structure calculations and open quantum dynamics of chemical systems on quantum devices. |
Sabre Kais; |
| 54 | Quantum Computational Quantification of Protein-Ligand Interactions Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Due to the large Hilbert space involved, the combination of QM/MM and Density Matrix Embedding Theory (DMET) procedure involving reduced active orbital space with the Variational Quantum Eigensolver (VQE) approach is proven to be effective for finding the ground states of such complex systems. |
Cono Di Paola ; Josh Kirsopp ; David Zsolt Manrique ; Michal Krompiec ; Gabriel Greene-Diniz ; Wolfgang Guba ; Agnes Meyder ; Detlef Wolf ; Martin Strahm ; David Munoz Ramo; |
| 55 | Towards The Simulation of Large Scale Protein-Ligand Interactions on NISQ-era Quantum Computers Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We explore the use of symmetry-adapted perturbation theory (SAPT) as a simple and efficient means to compute interaction energies between large molecular systems with a hybrid method combing NISQ-era quantum and classical computers. |
Michael Streif ; Fionn Malone ; Robert Parrish ; Alicia Welden ; Thomas Fox ; Matthias Degroote ; Elica Kyoseva ; Nikolaj Moll ; Raffaele Santagati; |
| 56 | Peptide Design with Quantum Approximate Optimization Algorithm Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this work, we propose a formulation of the protein design problem amenable to the quantum approximate optimization algorithm (QAOA). |
Alexey Galda ; Vikram Mulligan ; Ian MacCormack ; Gavin Crooks ; Hans Melo; |
| 57 | Designing New Peptide and Protein Therapeutics Using Adiabatic Quantum Annealers Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Here, we introduce approaches for designing peptides and proteins using adiabatic quantum annealers to solve the hard combinatorial problem of design, without simplification or reduction to a toy problem. |
Vikram Mulligan ; Hans Melo ; Haley Merritt ; Michael Sawaya ; Stewart Slocum ; Brian Weitzner ; Andrew Watkins ; P. Douglas Renfrew ; Craig Pelissier ; Todd Yeates ; Paramjit Arora ; Richard Bonneau ; Mohit Pandey ; Alexey Galda; |
| 58 | Applications of Quantum Annealers in Chemistry and Materials Science Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Whilst typical approaches use a quantum annealer to extract the solution of an optimization problem from the ground state of the Ising Hamiltonian, we pursue the application as a generator of structural models for disordered materials, where disorder appears from the competition between the different degrees of freedom. |
Rosa DiFelice ; Ilaria Siloi ; Virginia Carnevali ; Hoa Trinh ; Marco Fornari; |
| 59 | Genetic Expression Programming for Quantum Chemistry on Quantum Computers Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: This talk will therefore show how artificial intelligence can accelerate program development efforts: We are designing and implementing a scalable artificial intelligence software generator to construct and run accurate computer programs implementing a function of one or many variables, a function that is only known through a series of inputs and outputs. |
Gonzalo Alvarez ; Jacek Jakowski ; Stephan Irle; |
| 60 | Approximation of Free Energies with Fluctuation Relations on Quantum Hardware Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Given that quantum computers can alleviate this hurdle, we propose an algorithm utilizing a fluctuation relation known as the Jarzynski equality to approximate free energy differences of quantum systems on a quantum computer. |
Diyi Liu ; Katherine Klymko ; Lindsay Bassman ; Norm Tubman ; Wibe(Bert) de Jong; |
| 61 | Theory of Real Time Krylov Subspace Diagonalization for Quantum Computing Algorithms Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Here we explore the theoretical and numerical aspects of a generalized Krylov subspace method where the underlying Krylov subspace is built through parameterized real time evolution. |
Yizhi Shen ; Norm Tubman ; Katherine Klymko ; James Sud; |
| 62 | Benchmarking The Performance of Variational Quantum Eigensolvers (VQE) Applied to The HCN Molecule Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We compare several different avenues for optimization: fermion-to-qubit transformations (JW, BK, parity, para-particle [4]); imposing existing symmetries (no symmetries; Z2 symmetries with and without explicit molecular orbital symmetrisation); qubit tapering; level of compilation. |
Goran Wendin ; Andrew Tranter ; David Muñoz Ramo ; Ross Duncan ; Phalgun Lolur ; Mårten Skogh ; Martin Rahm; |
| 63 | Polaritonic Unitary Coupled Cluster for Quantum Computations Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In particular, we introduce the quantum electrodynamics unitary coupled cluster (QED-UCC) method combined with the VQE algorithm, as well as the quantum electrodynamics equation-of-motion (QED-EOM) method formulated in the qubit basis that allows an accurate calculation of the ground-state and the excited-state properties of strongly coupled light-matter systems on a quantum computer. |
Fabijan Pavosevic ; Johannes Flick; |
| 64 | Covariance-map Imaging: A New Dimension for Chemical Dynamics Studies Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: This talk will provide an introduction to covariance mapping, and will show how it can be used in a variety of applications either to unravel complex multi-step reaction mechanisms or to provide information on gas-phase molecular structures. |
Claire Vallance; |
| 65 | Coulomb Explosion Dynamics of Thioesters Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In the high count rate regime, to calculate the correlation between momenta of different ionic fragments, we need to use statistical methods such as covariance map analysis. |
Seyedeh Tahereh Alavi ; Arthur G. Suits ; Wen Li ; Graham A. Cooper ; Suk Kyoung Lee; |
| 66 | Three-dimensional Electron and Ion Momentum Imaging with A Double-sided Coincidence VMI Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: I will present several recent examples of electron and ion momentum imaging experiments performed using double-sided coincidence VMI setups [1,2] with free-electron lasers, laboratory HHG sources, and synchrotron radiation with the goal to study ultrafast photochemical reactions in gas-phase molecules [3-5]. |
Daniel Rolles; |
| 67 | Picosecond Vs. Femtosecond: Are All Laser Desorption Ionization Created Equal? Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Over the past three decades a significant effort has been focused on increasing the sensitivity of this method, which remains low for large biomolecules. |
Gabriel Stewart ; Duke Debrah ; Gihan Basnayake ; Wen Li; |
| 68 | The Primary Steps of Ion Solvation Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: I will present recent experimental results that have enabled us to observe the solvation dynamics of a single Na + ion in liquid helium. |
Henrik Stapelfeldt; |
| 69 | All-Optical Three-Dimensional Electron Momentum Imaging Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Herein, we demonstrate that a scintillator screen coated with poly-para-phenylene laser dye (Exalite 404) can be used to achieve a greatly improved TOF resolution, which is sufficienct for 3D electron imaging. |
Emmanuel Orunesajo; |
| 70 | Control of Electronic Structure and Spin in Molecular F-block Complexes and Qubit Candidates Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: By studying metal compounds in which a spin is located at the central metal cation, and the surrounding ligand shell is tunable in composition and symmetry, we can learn how to maximise the retention of spin information, and potentially different ways to set and address the spin. |
Polly Arnold; |
| 71 | Quantum State-resolved Collisions of Cold Trapped Negative Ions Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Using photodetachment spectroscopy we have probed rotational quantum states of cold trapped anions and studied rotational state-changing collisions at low temperature. |
Roland Wester; |
| 72 | AMO Physics in A Beaker: Liquid Quantum Cells As Analogs to Atomic Vapor Cells Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We demonstrate a ligand system which supports ultranarrow optical linewidths in a dense liquid at room temperature. |
Justin Caram; |
| 73 | Evidence of Polaritonic Intensity Borrowing in A Strongly Coupled Metalloporphyin-Cavity System Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Using a simple three level, Tavis-Cummings model, we show vibronic coupling between the B and Q states of a molecule like copper (II) tetratephenyl porphyrin (CuTPP) drives formation of a weakly dispersive, Q-like state. |
Aaron Rury ; Aleksandr Avramenko ; Adedayo Sanni; |
| 74 | Potentiometric Detection of Single Nanoparticle Collision Events on A Surface Functionalized Gold Nanoelectrode Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Here, I will present our recent progress of using surface-functionalized gold nanoelectrode (GNE) to replace carbon nanoelectrode for potentiometric single-entity studies. |
Govinda Ghimire ; Jin He; |
| 75 | Reversible Photo-switching of Light-molecule Coupling and Chemical Reaction Modification in An Optical Microcavity Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Here, we achieve strong light-matter coupling at room temperature by placing fulgides inside a Fabry Pérot cavity resonant with the closed isomer visible absorption. |
Hongfei Zeng ; Christopher Eckdahl ; Pufan Liu ; Wooje Chang ; Emily Weiss ; Julia Kalow ; Nathaniel Stern; |
| 76 | Density-Corrected SCAN Meta-GGA* Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: The likely reason for this is that Hartree-Fock theory more correctly tends to localize an integer electron number within each system fragment, while computationally-efficient density functionals may not [5]. |
John Perdew ; Francesco Paesani ; Saswata Dasgupta ; Eleftherios Lambros; |
| 77 | Testing The R2SCAN Density Functional for The Thermodynamical Stability of Solids with and Without The Van Der Waals Correction Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Here, we compare the performance of SCAN, r 2SCAN, SCAN+rVV10, and r 2SCAN+rVV10 for predicting formation energies, volumes, and band gaps. |
Manish Kothakonda ; Aaron Kaplan ; Eric Isaacs ; Christopher Bartel ; James Furness ; Jinliang Ning ; John Perdew ; Christopher Wolverton ; Jianwei Sun; |
| 78 | FLO-SIC & F-Electron Systems Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We present these improvements along with optimized FOD positions for Cs to Rn and examples of the effect of FLO-SIC on ligated f-electron systems. |
Alexander Johnson ; Mark Pederson; |
| 79 | The Fermi-Löwdin Self-interaction Correction for Spin Transition Systems Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this work we have applied the Fermi-Löwdin self-interaction correction [3], as well as different many-body perturbation approximations, to investigate how SIE affects the transition. |
Shiqi Ruan ; Koblar Jackson ; Juan Peralta ; Adrienn Ruzsinszky; |
| 80 | Complex Fermi-Löwdin Orbitals for Perdew-Zunger Self-interaction Correction Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this work, we find the optimal complex FODs for atoms and small molecules and calculate the complex FLO-SIC total energies. |
Kushantha Withanage ; Alexander Johnson ; Koblar Jackson ; Mark Pederson; |
| 81 | Lobedness, Complex Orbitals, and The Self-interaction Energies of Multiple Bonds Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We explore this link using a method that reduces the lobedness of these orbitals without altering the total electron density. |
Puskar Bhattarai ; Kushantha Withanage ; Juan Peralta ; Mark Pederson ; Koblar Jackson ; John Perdew; |
| 82 | A Study of Weakly Bound Anions Using Locally Scaled and Perdew-Zunger Self-interaction-correction Theories Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We use recent locally scaled and Perdew-Zunger self-interaction methods in combination with three nonempirical density functional approximations viz: local spin density approximation (LSDA), generalized gradient approximation (GGA), and meta-GGA to study the role of self-interaction-correction on electron binding in the ammonia clusters. |
Po-Hao Chang ; Peter Ufondu ; Rajendra Zope ; Tunna Baruah; |
| 83 | Hyperfine Interactions for Small Molecules Using Fermi-Löwdin Orbital Based Self-Interaction Corrected DFT Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: The FLO-SIC method has been successfully applied to various systems; however, its performance for the FC term has not been assessed yet. |
Anri Karanovich ; Koblar Jackson ; Kyungwha Park; |
| 84 | Bond Length Alternation of Π-conjugated Polymers Predicted By The Fermi-Löwdin Orbital Self-interaction Correction Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Here, the BLAs of five oligomers are analyzed using the Fermi-Löwdin orbital self-interaction correction (FLOSIC) method, which was proposed as a tool to remove one-electron self-interaction from approximate DFT. |
Duyen Nguyen ; Koblar Jackson ; Juan Peralta; |
| 85 | Chemical Bonding Theories As Guides for Self-interaction Corrections Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We show how FODs can be used to initialize, interpret and justify SIC solutions in a common chemical picture within various SIC approaches. |
Kai Trepte ; Sebastian Schwalbe ; Simon Liebing ; Wanja Schulze ; Jens Kortus ; Hemanadhan Myneni ; Aleksei Ivanov ; Susi Lehtola; |
| 86 | Exploiting Non-orthogonality in Quantum Algorithms for Calculations of Molecular Electronic States Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: I shall present new options for electronic structure quantum algorithms based on the use of non-orthogonal methods that allow a different cut between quantum and classical processing components to be made. |
Birgitta Whaley; |
| 87 | State Preparation and Evolution in Quantum Computing: A Perspective from Hamiltonian Moments Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this talk, we will briefly introduce these quantum algorithms with focuses on the typical ways of computing Hamiltonian moments using quantum hardware and improving the accuracy of the estimated state energies. |
Bo Peng; |
| 88 | Fast State Preparation for Molecular Simulation By Direct Pulse Optimization: Ctrl-VQE Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this talk, I will discuss recent progress we have made which dramatically reduces the coherence time demands by replacing the parameterized quantum circuit component with a direct pulse optimization. |
Nicholas Mayhall ; Oinam Meitei ; David Pappas ; Bryan Gard ; George Barron ; Edwin Barnes ; Sophia Economou; |
| 89 | Leakage Reduces Device Coherence Demands for Molecular Simulations with Pulse-level VQE Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this talk, I will discuss recent results related to the behaviour of ctrl-VQE at the minimum time of evolution. |
Ayush Asthana ; Sophia Economou ; Edwin Barnes ; Nicholas Mayhall; |
| 90 | Dynamical Quantum Algorithms For Chemistry and Materials Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We present a series of dynamical quantum computing algorithms for use in quantum chemistry and materials. |
Nathan Fitzpatrick; |
| 91 | Multiscale Electronic Structure Calculations Via Projection Based Quantum Embedding Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: To move calculations towards more complex molecular systems, we propose utilizing a projection based embedding theory. |
Alexis Ralli ; Peter Coveney ; Michael Williams; |
| 92 | Symmetry-adapted Factorized Unitary Coupled Cluster Ansatz for Quantum Computer Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We will use unitary coupled cluster as a state preparation ansatz for VQE, where cluster operators will be adapted to a particular spin symmetry. |
Avijit Shee; |
| 93 | Unitary Selective Coupled Cluster Method Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We demonstrate that molecular symmetries can be leveraged to pre-screen the excitation operators in the ansatz. |
Dmitry Fedorov ; Yuri Alexeev ; Stephen Gray ; Matthew Otten; |
| 94 | DMRG-based Methods for Large-scale Applications in Strongly Correlated Quantum Chemistry Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this talk, I will introduce MOLMPS, the new scalable C++ DMRG implementation, which we have recently developed in order to push the envelope of QC-DMRG calculations. |
Libor Veis; |
| 95 | Spin-Free Formalism of Spin-Density Functional Theory Related Papers Related Patents Related Grants Related Orgs Related Experts Details Abstract: The spin-free approach greatly simplifies the mathematical structure of spin-density functional theory (SDFT). With this in mind, a new spin-free constrained-search formulation of … |
Mel Levy; |
| 96 | Title: Development of Self-consistent Pseudopotentials and PAW Datasets for Meta-GGA Exchange-correlation Functionals Related Papers Related Patents Related Grants Related Orgs Related Experts Details Abstract: Within generalized density functional theory, recent developments of functionals which depend upon the kinetic energy density, such as the r 2SCAN form, 1 promise significant … |
Natalie Holzwarth ; Marc Torrent ; Michel Cote; |
| 97 | Tuning Strong Correlation and Charge Transfer Competition Using Fractional Nuclear Charge: Emergence of Exotic Metal-insulator Transitions in A 1D Hydrogen-like Chain Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: The extension therefore lays a foundation for improving practical electronic structure theories and provides a playground for analyzing how the competition appears and evolves with exotic properties. |
Jianwei Sun ; James Furness ; Ruiqi Zhang; |
| 98 | The Exchange-correlation (XC) Hole of The Hydrogen Molecule with Fractional Nuclear Charge Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Here, we calculate the coupling-constant-averaged XC hole of the hydrogen molecule at the CCSD level which is basis-set exact for 2 electron systems. |
Lin Hou ; Tom Irons ; Andrew Teale ; James Furness ; Jianwei Sun; |
| 99 | Comparisons of Density-functional Average-atom Models and Measures of The Mean Ionization State Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We compare results across several models, differing for example in their choice of boundary conditions and exchange-correlation functional, focussing on the mean ionization state (MIS), an important property in WDM. |
Timothy Callow ; Nathan Rahat ; Eli Kraisler ; Attila Cangi; |
| 100 | Generalizable Machine-learned Density Functionals Using A Spin-adapted Kohn-Sham Regularizer Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: To extend this approach, we propose a spin-adapted version of KSR with local, semilocal, and nonlocal neural network model approximations for the XC energy functional. |
Ryan Pederson ; Bhupalee Kalita ; Li Li ; Kieron Burke; |
| 101 | Kohn-Sham Regularizer in The Bond-dissociation Limit Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We analyze the ingredients of this nonlocal approximation and assess the importance of including prior knowledge in constructing machine-learned functionals. |
Bhupalee Kalita ; Ryan Pederson ; Li Li ; Kieron Burke; |
| 102 | Size Transferability of Machine-learning Based Density Functional Theory Surrogates Related Papers Related Patents Related Grants Related Orgs Related Experts Details Abstract: Density Functional Theory (DFT) is the most common tool for investigating materials under extreme conditions, yet its scaling behavior with respect to both system size and … |
Lenz Fiedler ; Gabriel Popoola ; Normand Modine ; Aidan Thompson ; Attila Cangi; |
| 103 | Analysis of The Large Z Exchange Expansion of Neutral Atoms Beyond The Leading Order Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We test these considerations via calculations using the Optimized Effective Potential (OEP) method for atoms up to Z=120, and the LDA and popular GGAs up to Z=978. |
Jeremy Redd ; Antonio Cancio ; Kieron Burke ; Nathan Argaman; |
| 104 | GEO: How to Quantify and Understand Errors in Geometries Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Recently, we proposed the geometric energy offset (GEO) framework for quantifying and analysing errors in molecular geometries based on a single and natural measure. |
Kieron Burke ; Stefan Vuckovic; |
| 105 | Creating and Controlling Spin Qubits Through Molecular Engineering Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: To demonstrate that the enabling features of solid-state defects can be translated into a molecular architecture, we discuss transition metal-based molecular spins with optical addressability. |
David Awschalom ; Samuel Bayliss ; Daniel Laorenza ; Pratiti Deb ; Berk Kovos ; Mykyta Onizhuk ; Peter Mintun ; Giulia Galli ; Danna Freedman; |
| 106 | Developing Tools for Studying Cold and Controlled Chemical Reaction Dynamics Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this talk, I will discuss our most recent results on cold beryllium/carbon ions’ chemistry and the F+H 2 reaction at low temperatures. |
Tiangang Yang; |
| 107 | A Synthetic, Rare-Earth-Metal Chemist’s Encounter with Quantum Information Science Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: This talk will explain how a synthetic chemist studying the inorganic and organometallic chemistry of the rare-earth metals (Sc, Y, and the lanthanides) got involved with single-molecule magnets and qubits before he even knew much about them. |
William Evans; |
| 108 | Beyond One and Zero: Multiple-internal-state Read-out for Enhanced Signal and Suppression of Systematic Errors in Experiments with Molecules Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We present examples in the context of JILA’s project to measure the electron’s electric dipole moment using trapped molecular ions. |
Eric Cornell; |
| 109 | Is There Exponential Quantum Advantage in Quantum Chemistry? Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: I will discuss the evidence for and against the possibility of exponential quantum advantage in quantum chemistry. |
Garnet Chan; |
| 110 | Plyler Prize (2022): DC Slice Velocity Map Imaging and My Dalliances with Ozone and Formaldehyde Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We will present very recent work that shows quantum resonances at the onset of roaming strongly modulate the roaming yield and profoundly impact the molecular and radical channels as well. |
Arthur Suits; |
| 111 | Justin Jankunas Doctoral Dissertation Award Finalist: Watching The Water Dance: A New Way to Monitor Slow Reaction Kinetics on The Molecular Level with Temperature-controlled Water Clusters Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Such technique provides a new way to identify reaction intermediates and capture clear snapshots of transient structures at the air-water interface. |
Nan Yang; |
| 112 | Invited Talk: Ezekel Piskulich Related Papers Related Patents Related Grants Related Orgs Related Experts Details Abstract: TBD … |
Zeke Piskulich; |
| 113 | Nonlinear Spectroscopy in The Extreme Ultraviolet: Probing Ultrafast Dynamics with Attosecond Pulses Related Papers Related Patents Related Grants Related Orgs Related Experts Details Abstract: Ultrafast electronic dynamics underlie the most fundamental processes in chemical physics. Nonlinear spectroscopic techniques with extreme ultraviolet (XUV) pulses promise to … |
Ashley Fidler; |
| 114 | DCP Business Meeting Related Papers Related Patents Related Grants Related Orgs Related Experts Details Abstract: DCP Business Meeting Tuesday, March 15, 2022 7:00 PM- 8:00 PM … |
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| 115 | The Connector Theory Approach: Principles and Development of New Density Functionals Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this talk we will discuss and compare different strategies to do this [1]. |
Marco Vanzini ; Ayoub Aouina ; Martin Panholzer ; Matteo Gatti ; Lucia Reining; |
| 116 | Non-adiabatic Functionals in TDDFT from The Connector Theory Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We present the various approximations and models chosen to derive our functionals and discuss the quality of the resulting time-dependent quantities obtained in model and realistic systems. |
Lionel Lacombe ; Lucia Reining ; Matteo Gatti; |
| 117 | Exchange-correlation Energy from Exact and Model Green’s Functions Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Density functional theory (DFT) and Green’s function methods represent two large, and seemingly disparate, approaches to modeling strongly correlated physics. |
Steven Crisostomo ; Kieron Burke; |
| 118 | Memory Effects in TDDFT Quadratic Response Theory Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We explore the connection between spurious poles in these matrix elements and the lack of double-excitations in the adiabatic approximation to the kernel. |
DAVOOD DAR ; Saswata Roy ; Neepa Maitra; |
| 119 | First-principles, Spatially- and Temporally-nonlocal Exchange-correlation Kernel for Jellium at All Densities Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this talk, I’ll motivate and describe a refinement [a] of the MCP07 [b] kernel that modifies its wavevector and frequency dependence, yielding a kernel that extrapolates to a very wide range of densities. |
Aaron Kaplan ; Niraj Nepal ; Adrienn Ruzsinszky ; Pietro Ballone ; John Perdew; |
| 120 | Simple Exchange-Correlation Energy Functionals for Strongly Coupled Light-Matter Systems Based on The Fluctuation-Dissipation Theorem Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this paper, we introduce the first gradient-based density functional for the QEDFT exchange-correlation energy derived from the adiabatic-connection fluctuation-dissipation theorem. |
Johannes Flick; |
| 121 | Accelerating Time-Dependent Density Functional Theory with Physics-Informed Neural Networks Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We explore the feasibility of physics-informed neural networks as a surrogate for TDDFT. |
Karan Shah ; Attila Cangi; |
| 122 | Single-particle-exact Density Functionals Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We introduce a novel kind of density functionals for interacting many-fermion systems in the spirit of the Levy—Lieb constrained search. |
Martin-Isbjorn Trappe; |
| 123 | A Reformulation of Time-dependent Kohn-Sham Theory in Terms of The Second Time Derivative of The Density Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: The Kohn-Sham approach to time-dependent density-functional theory (TDDFT) can be formulated, in principle exactly, by invoking the force-balance equation for the density, which leads to an explicit expression for the exchange-correlation potential as an implicit density functional. |
Walter Tarantino ; Carsten Ullrich; |
| 124 | Integrating Electronic and Nuclear Quantum Effects Via The Nuclear-Electronic Orbital Approach Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: This talk will provide an overview of the foundational NEO methods as well as applications to photoinduced proton transfer and hydrogen tunnelling processes. |
Sharon Hammes-Schiffer; |
| 125 | Quantum Dynamics in Molecular Systems: Theory and Applications to Intramolecular Singlet Fission Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this talk, I will discuss recent work in this field, focusing on time-dependent multiconfiguration methods. |
Michael Thoss; |
| 126 | Ultrafast Vibrational Dynamics for Molecular Polariton Chemistry Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this talk, I will briefly introduce the principles of using pump probe and 2D IR spectroscopy to follow polariton dynamics, and overview a few ultrafast phenomena of molecular vibrational-polaritons due to their hybridized nature: 1. |
Wei Xiong; |
| 127 | High-Performance Single-Particle Imaging Reconstruction on Pre-Exascale Computing Platforms Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: The ExaFEL project is an Exascale Computing Project with the goal of performing SPI reconstruction in quasi-real time where the analysis keeps up with experimental data rates. |
Christine Sweeney ; Christine Sweeney ; Johannes Blaschke ; Hsing-Yin Chang ; Jeffrey Donatelli ; Antoine Dujardin ; Seema Mirchandaney ; Ariana Peck ; Amedeo Perazzo ; Vinay Ramakrishnaiah ; Elliott Slaughter ; Monarin Uervirojnangkoorn ; Chun Hong Yoon ; Petrus Zwart; |
| 128 | Scaling Graph Models for Large Computational Catalysis Datasets to Thousands of GPUs on Perlmutter Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: As one of the NERSC early science application projects (NESAP) for the Perlmutter supercomputer, we are working to scale these models to 1000s of GPUs to identify the scaling behavior of accuracy with model size, and will present scaling results collected during the NESAP project. |
Zachary Ulissi ; Brandon Wood ; Steven Farrell ; Joshua Romero ; Thorsten Kurth; |
| 129 | Scalable Solutions for Training Machine Learned Interatomic Potentials Related Papers Related Patents Related Grants Related Orgs Related Experts Details Abstract: The promise of all machine learning (ML) methods is that model accuracy can in principle be improved indefinitely so long as new training data is provided. This keeps model … |
Mitchell Wood ; Charles Sievers ; Danny Perez ; Nick Lubbers ; Aidan Thompson; |
| 130 | Performance Portability By Design Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this presentation I discuss one such strategy that we used in the development of the NTCL (Nuclear Tensor Contraction Library), a library that allows the NuCCOR (Nuclear Coupled-Cluster Oak Ridge) application to run at scale on the nation’s leadership computing facilities. |
Gustav Jansen; |
| 131 | Massively-Parallel Real-time TDDFT Using Plane-wave Pseudopotential Formulation: Application to Studying Electronic Excitation in Solvated DNA Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We discuss the real-time propagation approach to time-dependent density functional theory (RT-TDDFT) in the planewave pseudopotential formulation for simulating electronic excitation and dynamics in complex systems. |
Chris Shepard ; Ruiyi Zhou ; Dillon Yost ; Yi Yao ; Yosuke Kanai; |
| 132 | INQ: A State-of-the Art Implementation of Density Functional Theory for GPUs Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this talk I will present INQ, a new implementation of density functional theory (DFT) and time-dependent DFT (TDDFT) written from scratch to work on graphical processing units (GPUs). |
Xavier Andrade ; Tadashi Ogitsu ; Das Pemmaraju ; Alfredo Correa; |
| 133 | MDSuite: A Post-processing Engine for Particle Simulations Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this talk, we introduce the Python package MDSuite. |
Samuel Tovey ; Christian Holm ; Fabian Zills ; Francisco Torres-Herrador; |
| 134 | Adaptive Numerical Solution of Kadanoff-Baym Equations Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: The accuracy and effectiveness of the algorithm are analysed by obtaining numerical solutions of exactly solvable models. |
Tim Bode ; Francisco Meirinhos ; Michael Kajan ; Johann Kroha; |
| 135 | Learning The Exchange-Correlation Functional from Nature with Fully Differentiable Density Functional Theory Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We present recent work on the development of a fully-differentiable density functional theory simulator (DQC – Differentiable Quantum Chemistry) where the exchange-correlation functional is represented by a trainable neural network. |
Sam Vinko ; Sam Azadi ; Muhammad Kasim; |
| 136 | Electronic Excitations from GW-BSE in Large Molecular Systems Via Hybrid Embeddings Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this talk we showcase some computational strategies based on embedding an active GW-BSE subregion of a complex system in regions described by low level methods as implemented in our VOTCA-XTP package 1. |
Vivek Sundaram ; Ruben Gerritsen ; Bjoern Baumeier; |
| 137 | Exciton Diffusion from First Principles: Role of Crystal Packing and Composition Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this talk, I will present our recent studies of exciton transport in functional materials, using ab initio computations based on many-body perturbation theory. |
Sivan Refaely-Abramson; |
| 138 | An Optimal Tuning Perspective of Range-separated Double-hybrid Functionals Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We study the tuning of the free parameters of range-separated double hybrid functionals, based on the exact conditions of piecewise linearity and spin constancy. |
Michal Hartstein ; Georgia Prokopiou ; Niranjan Govind ; Leeor Kronik; |
| 139 | Range-Separated Hybrid Functional Pseudopotentials Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this work, we present a general scheme for generating pseudopotentials with range-separated hybrid (RSH) exchange-correlation functionals, extending on previous work on global hybrids [1]. |
Georgia Prokopiou ; Yang Yang ; Tian Qiu ; Aaron Schankler ; Andrew Rappe ; Leeor Kronik ; Robert Distasio; |
| 140 | Range-separated Van Der Waals Density Functional Hybrids Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We present a set of new RSHs within the framework of the vdW density functional (vdW-DF) method and based on an analytical-hole description of their gradient-corrected exchange components 1. |
Vivekanand Shukla ; Yang Jiao ; Carl Frostenson ; Per Hyldgaard; |
| 141 | Band Gap Problem Caused By Widespread Errors in Calculations and Not By Density Functional Theory (DFT) Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: With the correct, computational method, we have described and predicted electronic and related properties of 25 semiconductors, including their band gaps that were underestimated by 359 previous DFT calculations. |
Yuriy Malozovsky ; Diola Bagayoko ; Yacouba Diakite; |
| 142 | Quasiparticle Band Structures of Halide Double Perovskites Using Wannier-localized Optimally Tuned Screened Range Separated Hybrid Functionals Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We compare and discuss the band gaps and band structures for double perovskites we obtain with this method with prior theory and experiment. |
Francisca Sagredo ; Stephen Gant ; Guy Ohad ; Jonah Haber ; Marina Filip ; Leeor Kronik ; Jeffrey Neaton; |
| 143 | Effect of Structural Defects on The Interaction of DNA Bases with Graphene Nanoribbons: Van Der Waals Corrected Density Functional Theory Calculations Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this study, we investigated the adsorption of four DNA nucleobases (adenine, guanine, thymine, and cytosine) on atomically thin armchair graphene nanoribbons (AGNRs) using density functional theory (DFT). |
Benjamin Tayo ; Sagar Ghimire ; Pujan Khatri ; Sanjiv Jha; |
| 144 | Van Der Waals Contributions in DFT Calculations of Cysteine-Au Adsorption Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this work, we have compared how the energetics of S-Au adsorption change with different DFT+vdW schemes. |
Emiliano Ventura-Macias ; Ruben Perez; |
| 145 | Accurate Non-covalent Interactions from Models for The Møller-Plesset Adiabatic Connection Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this talk, I will give a theoretical basis for these models, show results for specific classes of NCI complexes, and discuss strategies for further improvements. |
Stefan Vuckovic ; Timothy Daas ; Eduardo Fabiano ; Fabio Della Sala ; Paola Gori-Giorgi; |
| 146 | Space Warp Coordinate Transformation for Efficient Ionic Force Calculations in Quantum Monte Carlo Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We have benchmarked the accuracy of all-electron variational Monte Carlo (VMC) and lattice regularized diffusion Monte Carlo (LRDMC) forces for various mono- and hetero-nuclear dimers. |
Kosuke Nakano ; Abhishek Raghav ; Sandro Sorella; |
| 147 | Rational Design of Single-Atom Catalysts for Enhanced Electrocatalytic Nitrogen Reduction Reaction Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Inspired by their activity and selectivity for a range of reactions, using density functional theory we investigated TMs (3d, 4d, and 5d series) anchored on h C 4N 3 as possible catalysts for eNRR. |
Sakshi Agarwal; |
| 148 | Long-range Correlations in Density Functional Theory Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: This talk will discuss the origins of key types of long-range correlations in density functional theory, and consider physical, chemical and mathematical perspectives on the problem. |
Tim Gould; |
| 149 | Numerical Estimates of Temperature-Dependent Bounds on The Exchange-Correlation Free Energy Related Papers Related Patents Related Grants Related Orgs Related Experts Details Abstract: In density functional theory, the Lieb-Oxford bound has been used to constrain popular approximations of the exchange-correalation density functional. Preliminary evidence from … |
Aurora Pribram-Jones ; Brittany Harding ; Zachary Mauri; |
| 150 | Kinetic Peaks and Step in The KS Potential for Molecular Dissociation Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We consider a two-electron, 1D model of a dissociating heteronuclear molecule and construct these components individually, showing the appearance of a secondary kinetic peak located where the step structure of the response potential goes to zero, as theorised in reference [2]. |
Sara Giarrusso; |
| 151 | Strong Correlation in DFT at Finite Temperatures: The Case of The Hubbard Dimer Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In its Kohn-Sham formulation, much effort is devoted to approximate exchange-correlation effects, often neglecting completely temperature effects. |
Juri Grossi ; Aurora Pribram-Jones; |
| 152 | Towards Probabilistic Analysis of Entropy Stabilized Oxides Using Density Functional Theory Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: These materials are enthalpically unfavorable, but entropically favorable due to high configurational disorder, making them a challenge to analyze using enthalpy based methods such as Density Functional Theory (DFT). |
Lily Joyce ; Kristen Johnson ; Christina Rost ; Kendra Letchworth-Weaver; |
| 153 | Analyzing Exchange-correlation Temperature Dependence Via The Generalized Thermal Adiabatic Connection Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: I will present equations describing these entropic contributions using the generalized thermal adiabatic connection. |
Zachary Mauri ; Aurora Pribram-Jones; |
| 154 | Generating The Temperature-Dependence of PBE Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: To correct this, we derive the temperature-dependence of PBE through a scheme of Kohn-Sham calculations [1] that yield accurate exchange-correlation holes at finite temperatures. |
John Kozlowski ; Kieron Burke; |
| 155 | Building A Beyond-DFT Database of Spectral Functions for Correlated Materials Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this talk, I will discuss some of the challenges involved in generating such a beyond-DFT database using high-throughput computations, and show how we have overcome these challenges in our systematic study of these methods on various training sets of moderately and strongly correlated materials. |
Subhasish Mandal ; Kristjan Haule ; Karin Rabe ; David Vanderbilt; |
| 156 | Direct Orbital Optimization Methods for Variational Density Functional Calculations of Excited Electronic States Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: This variational approach provides atomic forces, can describe doubly excited states and, thanks to state-specific orbital relaxation, gives better approximations of charge-transfer, Rydberg and core-level excitations compared to the widely used linear-response time-dependent density functional theory (TDDFT) formalism. |
Gianluca Levi; |
| 157 | Beyond Kohn-Sham DFT By Including Explicit Orbital Density Dependence Related Papers Related Patents Related Grants Related Orgs Related Experts Details Abstract: Many shortcomings of practical implementations of Kohn-Sham DFT can be traced to self-interaction error that is introduced when the classical Coulomb interaction is estimated from … |
Hannes Jonsson; |
| 158 | What Does It Take to Run Orbital-free (TD)DFT and Embedding Simulations? And What Do We Get from Them? Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: This talk discusses orbital-free DFT and DFT embedding methods. |
Michele Pavanello; |
| 159 | Nonlocal and Nonadiabatic Time-dependent Pauli Potential Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Based on the frequency-dependent Pauli kernel of the free electron gas, we propose a nonadiabatic and nonlocal Pauli potential as a functional of the time-dependent particle and current densities. |
Kaili Jiang ; Xuecheng Shao ; Michele Pavanello; |
| 160 | Investigation of Cusps and Steps in The Non-additive Kinetic Potential Functional Vnad from Analytic Inversion Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We show the agreement of numerical calculations with this fact for various diatomic model systems of two and four electrons. |
Tim Gould ; Leeor Kronik ; David Strubbe ; Mojdeh Banafsheh; |
| 161 | Consistent Deorbitalization and New Deorbitalizers for Meta-GGA Exchange-correlation Functionals Related Papers Related Patents Related Grants Related Orgs Related Experts Details Abstract: A key challenge for use of Kohn-Sham density functional theory is to improve the quality and accuracy of low-computational cost exchange-correlation (XC) density functional … |
Hector Francisco Rodriguez ; Samuel Trickey ; Antonio Cancio; |
| 162 | Two-Orbital Approximation for Partition Density Functional Theory Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We have shown that a simple expression for the non-additive kinetic energy based on a “two-orbital approximation” (2OA) reproduces extremely well the large-R asymptotic behavior of the dissociation energy of rare-gas dimers with internuclear separation R. |
Victor Hugo Gonzalez Chavez ; Yan Oueis ; Adam Wasserman; |
| 163 | Deriving Corrections to The 1D TF Kinetic Energy Functional: The First Step Towards A Systematic DFT Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Thus we show how to generate the exact asymptotic expansion of the true kinetic energy functional. |
Pavel Okun ; Kieron Burke; |
| 164 | Suppressing Exchange-correlation Errors Through A Generalized Overlap Approximation in Partition-DFT Related Papers Related Patents Related Grants Related Orgs Related Experts Details Abstract: Quantum embedding methods can in principle lead to linear scaling and multilevel-accuracy calculations of electronic properties of molecules and materials. Partition Density … |
Yuming Shi ; Adam Wasserman; |
| 165 | Visualizing and Testing Orbital Free Models of The Kinetic Energy Density in Semiconductors Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We explore, through visualization, how well the exact KED can be represented by a single mGGA model in terms of the scaled density gradient, density Laplacian, and scaled density. |
Antonio Cancio ; Akinfolarin Akinola ; Brielle Shope; |
| 166 | Variational Optimization of Pauli Potentials for Orbital-free Density Functional Theory Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: To ameliorate this problem, we construct and test a smoothness measure based on the variational description of Poisson’s equation, applied to the Laplacian-generated terms in the potential. |
Antonio Cancio ; Bishal Thapa; |
| 167 | Trivalent Ion Adsorption Onto Electrified Graphene Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Here, we study yttrium ion adsorption onto electrified graphene surfaces using X-ray crystal truncation rod (CTR) and resonant anomalous X-ray reflectivity (RAXR). |
Amanda Carr ; Sang Soo Lee ; Ahmet Uysal; |
| 168 | Molecular Modeling of The Adsorption-induced Expansion of Graphene Oxide Frameworks with Covalently Bonded Benzene-1,4-diboronic Acid Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Here we show the results of extensive molecular dynamics simulations (MD) of methane and xenon in various models of GOF’s: (a) benzene-1,4-diboronic acid (DBA) molecules bonded covalently to graphene on both sides, (b) DBA bonded covalently on one side with van der Waals coupling to the other side, and (c) DBA in fluid phase interacting with various polar groups of graphene oxide. |
Todd Lombardi ; Joseph Schaeperkoetter ; Alberto Albesa ; Carlos Wexler; |
| 169 | Molecular Dynamics Simulation of The Adsorption of Sodium Dodecyl Sulphate on Single Walled Carbon Nanotubes in Aqueous Solution Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this work, we present a multi-ensemble molecular dynamics study of the adsorption of sodium dodecyl sulphate (SDS) on a variety of single walled CNT’s [( m, n) = (6,6), (10,2), (11,0), etc.] in aqueous solution at various temperatures. |
Corey Valleroy ; Eric Anglaret ; Lucyna Firlej ; Bogdan Kuchta ; Michael Roth ; Carlos Wexler; |
| 170 | Adsorption of Argon-Methane Mixture on Planar Graphite Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We report on the adsorption equilibration data for Methane and Argon (Ar & CH 4) mixtures on planar graphite. |
Brice Russell ; Aldo Migone ; Saikat Talapatra; |
| 171 | Effect of Surface Polar Groups in Nanoporous Carbon on The Co-adsorption of Methane and Carbon Dioxide Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Here we present results of extensive Grand Canonical Monte Carlo (GCMC) simulations of the coadsorption of CH 4 and CO 2 in slit-shaped pores with separations between 8 and 20 Å both bare and functionalized with polar hydroxyl and epoxy groups on its surface for pressures between 0 and 10 MPa and gas molar compositions between 0 and 100% for each species. |
Todd Lombardi ; Joshua Miles ; Mahmoud Attia ; Kenedy Tabah ; Carlos Wexler; |
| 172 | The Effects of Ultra-High Vacuum on Surface Contamination Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this work, we investigated the surface composition of gold samples with different initial levels of contamination under UHV for approximately 24 hours through experiments and physical modeling. |
Zhen Liu ; Youngsup Song ; Anoop Rajappan ; Evelyn Wang ; Daniel Preston; |
| 173 | Towards Utilizing Multimodal Optimization to Search for Strontium Titanate Surface Structures Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We aim to discover a structure that is a global minimum of our objective function, thus providing optimal agreement with both experiment and theory. |
Camden Duy ; Nicholas Cheung ; Chaitanya Kolluru ; Maria Chan ; Dillon Fong ; Kendra Letchworth-Weaver; |
| 174 | Numerical Methods for The Parametrization of The Lattice Generalized Langevin Equation: Applications to Surface Desoprtion Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Here we present numerical methods for the calculation of the friction kernel using data taken from molecular dynamics (MD) simulations. |
Ardavan Farahvash ; Mayank Agarwal ; Adam Willard; |
| 175 | A Multiscale Approach Towards Additive Discovery for Natural Gas Hydrate Inhibition and Promotion Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Here we propose a new unbiased approach to investigate NGHs-additive interactions based on a combination of multiscale techniques. |
Fernanda Bononi ; Oliviero Andreussi; |
| 176 | Visualization of Sn Adsorption and Diffusion Behavior on (3×1)-O/Nb(100) with Low and Moderate Defect Densities Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: This work provides the first in situ nanoscale visualization of Sn adsorption and diffusion on oxidized Nb and illustrates the significance of the underlying Nb oxide morphology on Sn adsorption and diffusion. |
Rachael Farber ; Sarah Willson ; Steven Sibener; |
| 177 | CO Vibrational Frequencies As Probe of Pt Local Environment in Pt1/CeO2 Single Atom Catalysts: First Principles Investigations Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Using density functional theory, we have examined the adsorption and vibrational characteristics of CO on Pt 1/CeO 2 in the presences of vacancies, step edges, terraces of CeO 2(111) and CeO 2(110) with the aim to build a vibrational-signature database. |
Dave Austin ; Duy Le ; Shaohua Xie ; Sampyo Hong ; Fudong Liu ; Talat Rahman; |
| 178 | When Does Surface Polymorphism Matter for The Work Function of Organic/metal Interfaces? Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this work, we use a combination of ab-initio calculations and machine learning to investigate the influence of this surface polymorphism on a relevant interface property, namely the adsorption-induced work function change. |
Andreas Jeindl ; Lukas Hörmann ; Oliver Hofmann; |
| 179 | The Structure of Water at Interfaces Through Ab Initio Simulations of Non-linear Spectroscopy Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: [1] We present a new framework for ab initio calculations of the sum-frequency response of water-solid interfaces, avoiding the need for an arbitrary molecular decomposition of the polarizability and dipole moment of the system by evaluating these quantities using real space integrals. |
Alan Lewis ; Paolo Lazzaroni ; Mariana Rossi; |
| 180 | Fully Atomistic Modeling of Carbon Quantum Dots in Aqueous Solution Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We present the results of extensive multiensemble Molecular Dynamics simulations of triangular Graphene Quantum Dots (GQD’s) solvated in water at room temperature. |
Clarisse Basset ; Bogdan Kuchta ; Lucyna Firlej ; Michael Roth ; Carlos Wexler; |
| 181 | Steady-State Density Functional Theory for Correlated Quantum Transport and Spectral Functions Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We present an approximation to the xc voltage suited to describe a paradigm in the field of strongly correlated electrons, i.e., the Mott metal-insulator transition. |
Gianluca Stefanucci ; David Jacob ; Stefan Kurth; |
| 182 | Modelling The Plateaus in The Kohn-Sham and Pauli Potentials Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this talk we show that the Pauli potential – a central quantity in orbital-free DFT (OF-DFT) and in the exact electron factorization (EEF) method – exhibits plateaus and steps, as well. |
Eli Kraisler ; Axel Schild; |
| 183 | Relativistic Orbital-optimized Density Functional Theory for Core-level Spectroscopy Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We combine orbital-optimized (OO) DFT with the spin-free exact two-component one electron model (SF-X2C1e) for scalar relativistic effects, to study K-edge X-Ray spectroscopies for elements of the third row and early transition metals of the periodic table. |
Leonardo dos Anjos Cunha ; Richard Kang ; Diptarka Hait ; Martin Head-Gordon; |
| 184 | The Exponential Ansatz in The Context of Density Functional Theory: Elimination of Fractional Charges and Implications for Optical Excitations Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Motivated by such property, we discuss the application of this operator to density functional calculations. |
Martin Mosquera; |
| 185 | Incorporating Nuclear Quantum Effects in Molecular Dynamics Simulations with Multicomponent Density Functional Theory Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We present an alternative formulation of equations of motion for molecular dynamics (MD) based on a constrained minimized energy surface (CMES). |
Yang Yang; |
| 186 | Reliable Lattice Dynamics from An Efficient Density Functional Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this work, we demonstrate that the recently constructed r2SCAN density functional meets this need for general systems by demonstrating phonon dispersions for typical systems with distinct chemical characteristics. |
Jianwei Sun ; James Furness ; Jinliang Ning; |
| 187 | First Principles Binding Energy Evaluation of Host-guest Inclusion Complexes Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this work, we benchmark CAM and D3 corrections applied to the B3LYP functional for the binding energy between plumbagin and cyclodextrins (β-cyclodextrin/methyl-β-cyclodextrin/2-O-hydroxypropyl-β-cyclodextrin). |
Kenji Oqmhula ; Kenta Hongo ; Ryo Maezono ; Tom Ichibha; |
| 188 | Diffusion Monte Carlo Study on Relative Stabilities of Boron Nitride Polymorphs Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We applied one of the state-of-the-art ab-initio methods, fixed-node diffusion Monte Carlo (FNDMC), to the four known BN’s polymorphs. |
Yutaka Nikaido ; Tom Ichiba ; Kenta Hongo ; Fernando Reboredo ; Ryo Maezono ; Kousuke Nakano; |
| 189 | Fast Equilibration Mechanisms in Disordered Materials Mediated By Slow Liquid Dynamics Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We identify this molecular process with a slow relaxation mechanism, universally observed in the liquid dynamics of thin films. |
Simone Napolitano; |
| 190 | 4D-STEM Orientation Mapping in Anisotropic Molecular Glasses Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We have used four dimensional – scanning transmission electron microscopy (4D – STEM) to study the molecular orientation domain structure of vapor-deposited thin film glasses of a phenanthroperylene ester, a discotic mesogen known to form an equilibrium columnar hexagonal phase. |
Mark Ediger ; Debaditya Chatterjee ; Shuoyuan Huang ; Kaichen Gu ; Junguang Yu ; Lian Yu ; Paul Voyles ; Harald Bock; |
| 191 | Development of Coarse-Grained Models for Glass Forming Liquids Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Coarse-grained potentials have been prepared using the iterated Boltzmann inversion technique, where real glass forming molecules are used as the target system. |
Jack Yungbluth ; Grigori Medvedev ; Brett Savoie ; James Caruthers; |
| 192 | Suppression of Beta Relaxation in Vapor Deposited Glass of Poly (methyl Methacrylate) Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We discuss our results by comparing the dielectric loss and capacitance measurements for different deposition temperatures and their resulting stabilities in PMMA. |
Zhaohui Cai ; Michael Thees ; Junjie Yin ; James Forrest; |
| 193 | Unifying Description of The Vibrational Anomalies of Amorphous Materials Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Via extensive simulations of LJ-like computer glasses, we relate amorphous materials’ vibrational anomalies. |
Shivam Mahajan; |
| 194 | Toward Understanding The Depletion of Two-level Systems in Glasses Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Based on the soft-potential model and the tunneling TLS model, we argue that the TLS correspond to the QLMs with being a typical frequency ω 0. |
Wencheng Ji; |
| 195 | Rigorous Foundation of The Adam-Gibbs Relation Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this presentation, I give a rigorous proof of the Adam-Gibbs relation on the basis of the free energy landscape (FEL) approach to non-equilibrium systems [1]. |
Takashi Odagaki; |
| 196 | Computational Insights Into The Molecular Origins of The Chain Length Dependence of Polymers’ Glass Transition Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Here we report on results of bead-spring and all-atom simulations of polymer chains over a wide range of molecular weight, examining the relationship between chain length, local dynamics, and global dynamics during polymer glass formation. |
William Drayer ; David Simmons; |
| 197 | Excitations Provide A Thermodynamic Order Parameter for Liquid Dynamics Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Here, for the first time, we measure excitations in real liquids and show that they obey Bose-Einstein statistics with enthalpy and entropy of creation closely related to that of melting. |
Marcus Cicerone; |
| 198 | Surface Relaxation of Vapor Deposited Polystyrene Glasses Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Here we use AFM to probe the temporal evolution of surface structure of vapor deposited polystyrene stable glasses. |
Junjie Yin ; Michael Thees ; James Forrest; |
| 199 | Studying The Kinetic Stability of Molecular Glasses Using Solvent Vapor Annealing Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Here, we perform solvent vapor annealing (SVA) as an alternative approach and demonstrate that the mechanism by which the solvent penetrates a molecular glass film depends on the solvent vapor pressure. |
Shivajee Govind ; Aixi Zhang ; Yi Jin ; Sarah Wolf ; Peng Luo ; Zahra Fakhraai; |
| 200 | Combined Description of Polymer PVT and Relaxation Data Using A Dynamic "SL-TS2" Mean-Field Lattice Model Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We develop a combined model to describe the pressure-volume-temperature (PVT) thermodynamics and the α- and β-relaxation time dynamics in glass-forming amorphous materials. |
Valeriy Ginzburg; |
| 201 | In-situ Ellipsometry Characterization of Vapor-deposited Stable Molecular Glasses Related Papers Related Patents Related Grants Related Orgs Related Experts Details Abstract: Recent studies [1,2] in physical vapor-deposited (PVD) molecular glasses and liquid-quenched polymers indicate that thin films have higher density than bulk, can access unique … |
Peng Luo ; Sarah Wolf ; Shivajee Govind ; Zahra Fakhraai; |
| 202 | Glass Forming Ability of Polyzwitterions Related Papers Related Patents Related Grants Related Orgs Related Experts Details Abstract: The glass forming ability of a series of specially synthesized polyzwitterions was studied using fast scanning calorimetry (FSC). Polyzwitterions include those based on the … |
Peggy Cebe ; Andrew Clark ; Yajnaseni Biswas ; Morgan Taylor ; Ayse Asatekin ; Matthew Panzer ; Christoph Schick; |
| 203 | Illuminating The Rigid Amorphous Fraction of Semiconducting Polymers, and Its Pivotal Influence on Optoelectronic and Mechanical Performance Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: The contribution of RAF to the thermal expansion was observed to be 20% for P3HT and 75% for the remaining high-performance polymers. |
Luke Galuska ; Dung Tran ; Gage Mason ; Simon Gagne ; Jianguo Mei ; Xiaodan Gu; |
| 204 | Characterization of The Interfacial Orientation and Molecular Conformation in A Glass-forming Organic Semiconductor Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: Here, we use polarized resonant soft X-ray reflectivity to measure nanometer-resolved molecular orientation depth profiles of vapor-deposited thin films of an organic semiconductor, TCTA. |
Thomas Ferron ; Jacob Thelen ; Kushal Bagchi ; Chuting Deng ; Eliot Gann ; Juan De Pablo ; Mark Ediger ; Daniel Sunday ; Dean DeLongchamp; |
| 205 | Polarized Resonant Soft X-ray Scattering Reveals Interfacial Molecular Orientation in Phase-separated Vapor-deposited Glass Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We use p-RSoXS to measure a glass prepared by co-vapor depositing two immiscible glass-forming molecules. |
Camille Bishop ; Thomas Ferron ; Marie Fiori ; Mark Ediger ; Dean DeLongchamp; |
| 206 | Theory of Aging in Soft Viscoelastic Glasses Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this talk, we present a theory of aging for viscoelastic glasses that examines the nonequilibrium, protocol-dependent properties of the system. |
Andrei Gasic ; Peter Wolynes; |
| 207 | A New Thin Film Scanning Calorimeter to Measure High-T Thermodynamics in Amorphous Ge-Te Related Papers Related Patents Related Grants Related Orgs Related Experts Details Abstract: A new thin-film calorimeter design suitable for measuring thin films on the heating curve of the glass transition using ultra-rapid differential scanning calorimetry (DSC) is … |
Christopher Madsen ; Manel Molina-Ruiz ; Thomas Dauer ; Donez Horton-Bailey ; Frances Hellman; |
| 208 | Exploring The Energy Landscapes of Soft Glassy Systems Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In this study, we present an algorithm to sample the energy landscape and probe low-energy inherent structures(IS) of the conventionally studied Kob-Anderson(KA) glass. |
Amruthesh Thirumalaiswamy ; Robert Riggleman ; John Crocker; |
| 209 | The Fragile-to-Strong Crossover in Simulated Supercooled Water Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We utilize molecular dynamics simulations to investigate how the fragile-to-strong crossover alters the nature of collective molecular rearrangements in water. |
Hongjia Zhang ; Chloe Thorburn ; Stephen Murray ; Francis Starr; |
| 210 | Glassy Behavior of Intrinsically Disordered Proteins Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: To this end, we combine extensive Molecular Dynamics simulations (using realistic force fields recently tuned with experiments), with large-scale temperature replica-exchange MD simulations, to access the equilibrium dynamics. |
Juan Neftalí Morillo García ; Beatriz Seoane Bartolome; |
| 211 | Single-parameter Aging in Molecular Glasses Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: In a series of papers we have shown how physical aging can be described by a single-parameter scenario through precise measurements and careful temperature protocols. |
Tina Hecksher; |
| 212 | Glassy Dynamics and Electrical Conductivity of Ionic Liquid Crystals: Dependence of The Cation N-alkyl Side Chain Length Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We investigate the molecular dynamics of a homologous series of linear-shaped guanidinium based ionic liquid crystals (ILCs) that vary in alkyl chain length, R = 8, 10, 12, 14, 16, by employing broadband dielectric spectroscopy (BDS), Fast Scanning Calorimetry (FSC), and temperature modulated FSC (TMFSC). |
Mohamed Kolmangadi ; Andreas Schoenhals; |
| 213 | Measuring Slow Relaxation and Stability in Vapor Deposited Stable Polymer Glasses Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: We explore here the physical aging behavior of stable vapor deposited, aged, and rejuvenated polymer glasses (N>9 and a T g = 308 K). |
Michael Thees ; Junjie Yin ; James Forrest; |
| 214 | Generation of Pure Circularly Polarized Light Using Cholesteric Glassy Liquid Crystal (Ch-GLC) Films Doped with Dichroic Dyes Related Papers Related Patents Related Grants Related Orgs Related Experts Details Highlight: A rich framework is identified for unravelling the effects on the transmission / reflection ratio by the Ch-GLC film thickness, the dichroic dye concentration, and spectral separation between the host film’s stopband and the dye’s absorption spectrum. |
Mattias Hartveit ; Benjamin Carlson ; Mitchell Anthamatten ; Shaw Chen; |