Density Functional Theory in Chemical Physics: Ground State DFT, Density-corrected DFT and Concepts of DFT

FOCUS · A39 · ID: 2154543

Presentations

  • Unconventional Error Cancellation Explains the Success of Hartree-Fock Density Functional Theory for Barrier Heights

    ORAL · Invited

    –

    Publication: Unconventional Error Cancellation Explains the Success of Hartree-Fock Density Functional Theory for Barrier Heights (ready for submission October 2023).

    Presenters

    • John P. P Perdew

      Tulane University, Temple University, Tulane

    Authors

    • John P. P Perdew

      Tulane University, Temple University, Tulane

    • Bikash S Kanungo

      University of Michigan

    • Aaron D Kaplan

      LBL, Materials Project, Lawrence Berkeley National Laboratory, Temple University, Lawrence Berkeley National Laboratory

    • Chandra P Shahi

      Temple University, Tulane University

    • Vikram Gavini

      University of Michigan, Universityof Michigan

    View abstract →

  • Density-Corrected Many-body Representations in Aqueous Phase Chemistry

    ORAL

    –

    Publication: [1] E Palos, et al. "Consistent Density Functional Theory-Based Description of Ion Hydration Through Density-Corrected Many-Body Representations"; To appear in J. Chem. Phys. [John Perdew Festschrift] Preprint: doi.org/10.26434/chemrxiv-2023-vp6ns
    [2] E Palos, et al. "Data-driven many-body potentials from density functional theory for aqueous phase chemistry", Chem. Phys. Rev. 4, 011301 (2023)
    [3] Etienne Palos, et al. " Density functional theory of water with the machine-learned DM21 functional ", J. Chem. Phys. 156, 161103 (2022)
    [4] Etienne Palos et al, "Assessing the interplay between functional-driven and density-driven errors in DFT models of water", J. Chem. Theory Comput., 18, 6, 3410–3426 (2022)

    Presenters

    • Etienne Palos

      University of California, San Diego

    Authors

    • Etienne Palos

      University of California, San Diego

    • Francesco Paesani

      University of California, San Diego

    View abstract →

  • Exchange Functionals for Particles of Arbitrary Spin

    ORAL

    –

    Publication: [1] I. P. Bosko and V. N. Staroverov, Phys. Rev. A, accepted.
    [2] I. P. Bosko and V. N. Staroverov, J. Chem. Phys. 159, 131101 (2023).

    Presenters

    • Viktor N Staroverov

      The University of Western Ontario

    Authors

    • Viktor N Staroverov

      The University of Western Ontario

    View abstract →

  • The coupling-constant-averaged exchange-correlation hole of spherical atoms calculated from the effective potential derived from the coordinate-scaling relation

    ORAL

    –

    Presenters

    • Yanyong Wang

      Tulane University

    Authors

    • Yanyong Wang

      Tulane University

    • Tom J. P. Irons

      School of Chemistry, University of Nottingham

    • Lin Hou

      Tulane University, Los Alamos National Laboratory

    • Andrew M Teale

      School of Chemistry, University of Nottingham

    • Jianwei Sun

      Tulane, Tulane University

    View abstract →

  • Correlated Orbital Theory: An alternative and complement to Kohn-Sham DFT

    ORAL · Invited

    –

    Publication: R.J. Bartlett, "Adventures in DFT by a wavefunction theorist," J. Chem. Phys. 151, 160901 (2019).

    R.A. Mendes, R.L.A. Haiduke, and R.J. Bartlett, "The Devil's triangle of Kohn_Sham density functional theory and excited states," J. Chem. Phys. 154, 074106 (2021).

    Y.C. Park, A. Perera, and R.J. Bartlett, "Density functionals for core excitations," J. Chem. Phys. 157, 094107 (2022).

    Presenters

    • Rod J Bartlett

      University of Florida

    Authors

    • Rod J Bartlett

      University of Florida

    • Ajith Perera

      University of Florida

    • Young Choon Park

      Korea Institute of fusion energy

    • Abigail Pavlicek

      University of Chicago

    • Zachory J Windom

      University of Florida

    • Rodrigo J Mendes

      University of Florida

    • Hsik J Kim

      University of Florida

    View abstract →

  • Analysis of Smooth and Oscillatory terms in the Large Z Exchange Expansion of Atoms

    ORAL

    –

    Publication: Leading Correction to the Local Density Approximation for Exchange in Large-
    Z
    Atoms
    Nathan Argaman, Jeremy Redd, Antonio C. Cancio, and Kieron Burke
    Phys. Rev. Lett. 129, 153001 – Published 4 October 2022

    Investigations of the exchange energy of neutral atoms in the large-Z limit
    Jeremy J. Redd, Antonio C. Cancio, Nathan Argaman, Kieron Burke
    Preprint https://arxiv.org/abs/2310.03982

    Presenters

    • JEREMY J REDD

      Utah Valley University

    Authors

    • JEREMY J REDD

      Utah Valley University

    • Kieron Burke

      University of California, Irvine

    • Antonio C Cancio

      Ball State University

    • Nathan Argaman

      NRCN

    View abstract →