Density Functional Theory in Chemical Physics: Multiconfigurational Pair-DFT, Strong Correlation and Other Beyond-DFT Techniques
FOCUS · F39 · ID: 2154550
Presentations
-
Multiconfiguration Nonclassical-Energy Functional Theory
ORAL · Invited
–
Presenters
-
Donald G Truhlar
University of Minnesota
Authors
-
Donald G Truhlar
University of Minnesota
-
-
Accelerating Strongly Correlated Electronic Structure Calculations Using Real-Space Renormalization Group Techniques and Density Functional Theory
ORAL
–
Presenters
-
James C McCord
University of California Irvine
Authors
-
James C McCord
University of California Irvine
-
Ryan D Pederson
University of California, Irvine
-
Kieron Burke
University of California, Irvine
-
Steven R White
University of California, Irvine, UC Irvine
-
-
Variational Selection between Multiconfigurational Wave Functions using Density Functional Theory
ORAL
–
Publication: King, D.S.; Truhlar, D.G.; Gagliardi, L. Variational Active Space Selection with MC-PDFT. 2023. Preprint
Presenters
-
Daniel King
University of Chicago
Authors
-
Daniel King
University of Chicago
-
Donald G Truhlar
University of Minnesota
-
Laura Gagliardi
University of Chicago, University of Minnesota
-
-
Transition State Theory within Constrained Nuclear-Electronic Orbital Framework: Accurate Adiabatic Hydrogen Atom Transfer Reaction Rates with Incorporation of Zero-Point Energy Effects
ORAL
–
Presenters
-
Zehua Chen
University of Wisconsin - Madison
Authors
-
Zehua Chen
University of Wisconsin - Madison
-
Yang Yang
Wisconsin, University of Wisconsin - Madison
-
-
Construction of Laplacian dependent meta-generalized gradient approximation functional based on iso-orbital systems
ORAL
–
Publication: [1] J. Sun et al., Phys. Rev. Lett. 115, 036402 (2015)
[2] D. M. Rodriguez et al., Phys. Rev. A 96, 052512 (2017)
[3] A. D. Kaplan et al., Phys. Rev. Materials 6, 083803 (2022)Presenters
-
Akilan Ramasamy
Tulane University
Authors
-
Akilan Ramasamy
Tulane University
-
Yan Oueis
Tulane University
-
Jianwei Sun
Tulane, Tulane University
-
-
Uniting non-empirical and empirical density functional approximation strategies with the constrained and smoothed empirical (CASE) framework
ORAL
–
Publication: Z. M. Sparrow, B. G. Ernst, T. K. Quady, and R. A. DiStasio Jr., "Uniting Non-empirical and Empirical Density Functional Approximation Strategies Using Constraint-Based Regularization," J. Phys. Chem. Lett. 13, 6896-6904 (2022).
Presenters
-
Robert A Distasio
Cornell University
Authors
-
Zachary M Sparrow
Cornell University
-
Brian G Ernst
Cornell University
-
Trine K Quady
Cornell University
-
Robert A Distasio
Cornell University
-
-
Multiconfiguration Pair-Density Functional Theory for Strongly Correlated Systems
ORAL · Invited
–
Publication: [1] Hennefarth, M. Hermes, D. Truhlar, and L. Gagliardi, Linearized Pair-Density Functional Theory, J. Chem. Theory Comput., 2023, 19, 3172–3183 DOI: 10.1021/acs.jctc.3c00207
[2] A. Mitra, M. Hermes, and L. Gagliardi, Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory, J. Chem. Theory Comput., 2023, 19, 3498–3508 DOI: https://doi.org/10.1021/acs.jctc.3c00247
Presenters
-
Laura Gagliardi
University of Chicago, University of Minnesota
Authors
-
Laura Gagliardi
University of Chicago, University of Minnesota
-
Donald G Truhlar
University of Minnesota
-
Matthew Hermes
University of Chicago
-
Abhishek Mitra
University of Chicago
-
Matthew Hennefarth
University of Chicago
-
Shreya Verma
University of Chicago
-
-
Photon-free QED functional in the weak light–matter coupling regime
ORAL
–
Presenters
-
Iman Ahmadabadi
University of Maryland, College Park-Princeton University, University of Maryland, College Park - Flatiron Institute
Authors
-
Iman Ahmadabadi
University of Maryland, College Park-Princeton University, University of Maryland, College Park - Flatiron Institute
-
I-Te Lu
Max Planck Institute for the Structure and Dynamics of Matter
-
Michael Ruggenthaler
Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Institute
-
Fabijan Pavosevic
Flatiron Institute, Flatiron Institute - Algorithmiq
-
Johannes Flick
City College of New York; The Graduate Center, City University of New York; Center for Computational Quantum Physics, Flatiron Institute, City College of New York, Center for Computational Quantum Physics, Flatiron Institute, City College of New York - Flatiron Institute
-
Angel Rubio
Max Planck Institute for the Structure & Dynamics of Matter, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Institute for the Structure &, Max Planck Institute for the Structure & Dynamics of Matter; Center for Computational Quantum Physics, Flatiron Institute, Center for Computational Quantum Physics, Flatiron Institute, Max Planck Institute for the Structure and Dynamics of Matter - Flatiron Institute, Max Planck Institute for Structure and Dynamics of Matter
-
-
Acceleration Allocation Segment Defining Order for Density Functional Theory (DFT) of a) By Element Sawtooth Step-Function b) Distance Scaling to r<sub>e</sub>, c) LDA, and then d) Gradient (MetaGGA).
ORAL
–
Presenters
-
Arno Vigen
6061862733
Authors
-
Arno Vigen
6061862733
-
-
A first-principles DFT+U functional for the flat-plane condition robust against stringent test cases
ORAL
–
Publication: [1] A. C. Burgess, E. Linscott, and D. D. O'Regan, Phys. Rev. B 107, L121115 (2023)
[2] A. C. Burgess, E. Linscott, and D. D. O'Regan, (2023), arxiv:2307.16003
[3] A. C. Burgess, E. Linscott, and D. D. O'Regan, (2023), arxiv:2309.17443Presenters
-
Andrew Burgess
Trinity College Dublin
Authors
-
Andrew Burgess
Trinity College Dublin
-
Edward Linscott
Ecole Polytechnique Federale de Lausanne
-
David D O'Regan
Trinity College Dublin
-
-
Effect of dynamical motion in ab initio studies of magnetic resonance spectroscopy
ORAL
–
Presenters
-
Kamal Wagle
Los Alamos National Laboratory
Authors
-
Kamal Wagle
Los Alamos National Laboratory
-
Daniel A Rehn
Los Alamos National Laboratory
-
Ann E Mattsson
Los Alamos National Laboratory
-
Harris E Mason
Los Alamos National Laboratory
-
Michael Malone
Los Alamos National Laboratory
-