Density Functional Theory in Chemical Physics: Multiconfigurational Pair-DFT, Strong Correlation and Other Beyond-DFT Techniques

Presentations

• Multiconfiguration Nonclassical-Energy Functional Theory

  ORAL · Invited

  March 5, 2024, 8:00 AM – March 5, 2024, 8:36 AM

  Presenters

  • Donald G Truhlar

    • University of Minnesota

  Authors

  • Donald G Truhlar

    • University of Minnesota

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• Accelerating Strongly Correlated Electronic Structure Calculations Using Real-Space Renormalization Group Techniques and Density Functional Theory

  ORAL

  March 5, 2024, 8:36 AM – March 5, 2024, 8:48 AM

  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

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• Variational Selection between Multiconfigurational Wave Functions using Density Functional Theory

  ORAL

  March 5, 2024, 8:48 AM – March 5, 2024, 9:00 AM

  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

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• Transition State Theory within Constrained Nuclear-Electronic Orbital Framework: Accurate Adiabatic Hydrogen Atom Transfer Reaction Rates with Incorporation of Zero-Point Energy Effects

  ORAL

  March 5, 2024, 9:00 AM – March 5, 2024, 9:12 AM

  Presenters

  • Zehua Chen

    • University of Wisconsin - Madison

  Authors

  • Zehua Chen

    • University of Wisconsin - Madison

  • Yang Yang

    • Wisconsin
    • University of Wisconsin - Madison

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• Construction of Laplacian dependent meta-generalized gradient approximation functional based on iso-orbital systems

  ORAL

  March 5, 2024, 9:12 AM – March 5, 2024, 9:24 AM

  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

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• Uniting non-empirical and empirical density functional approximation strategies with the constrained and smoothed empirical (CASE) framework

  ORAL

  March 5, 2024, 9:24 AM – March 5, 2024, 9:36 AM

  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

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• Multiconfiguration Pair-Density Functional Theory for Strongly Correlated Systems

  ORAL · Invited

  March 5, 2024, 9:36 AM – March 5, 2024, 10:12 AM

  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

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• Photon-free QED functional in the weak light–matter coupling regime

  ORAL

  March 5, 2024, 10:12 AM – March 5, 2024, 10:24 AM

  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

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• Acceleration Allocation Segment Defining Order for Density Functional Theory (DFT) of a) By Element Sawtooth Step-Function b) Distance Scaling to r_e, c) LDA, and then d) Gradient (MetaGGA).

  ORAL

  March 5, 2024, 10:24 AM – March 5, 2024, 10:36 AM

  Presenters

  • Arno Vigen

    • 6061862733

  Authors

  • Arno Vigen

    • 6061862733

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• A first-principles DFT+U functional for the flat-plane condition robust against stringent test cases

  ORAL

  March 5, 2024, 10:36 AM – March 5, 2024, 10:48 AM

  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:2309.17443

  Presenters

  • 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

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• Effect of dynamical motion in ab initio studies of magnetic resonance spectroscopy

  ORAL

  March 5, 2024, 10:48 AM – March 5, 2024, 11:00 AM

  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

  View abstract →