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

FOCUS · A39 · ID: 2154543

Presentations

  • 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 →

  • 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 →

  • 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 →

  • 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 →

  • 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 →

  • 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 →