Density Functional Theory in Chemical Physics: Orbital-dependent Density Functionals, Hybrids and Self-interaction Correction

Presentations

• Accurate prediction of solid-state electronic and optical excitations from density functional theory

  ORAL · Invited

  March 4, 2024, 12:30 PM – March 4, 2024, 1:06 PM

  Publication: 1. Wing et al., PNAS 118, e2104556118 (2021).
  2. Gant et al., Phys. Rev. Materials 6, 053802 (2022).
  3. Ohad et al., Phys. Rev. Materials 6, 104606 (2022).
  4. Ohad et al., arXiv:2309.02117 (2023).

  Presenters

  • Leeor Kronik

    Weizmann Institute of Science

  Authors

  • Leeor Kronik

    Weizmann Institute of Science

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• Energy of a many-electron system in an ensemble ground-state, versus electron number and spin: piecewise-linearity and flat plane condition generalized

  ORAL

  March 4, 2024, 1:06 PM – March 4, 2024, 1:18 PM

  Publication: Y. Goshen and E. Kraisler, "Energy of a many-electron system in an ensemble ground-state, versus electron number and spin: piecewise-linearity and flat plane condition generalized", https://doi.org/10.48550/arXiv.2308.03465

  Presenters

  • Eli Kraisler

    Hebrew University of Jerusalem, Israel

  Authors

  • Eli Kraisler

    Hebrew University of Jerusalem, Israel

  • Yuli Goshen

    Hebrew University of Jerusalem, Israel

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• Towards reliable hybrid functionals for fundamental and optical gaps of surfaces and bulk materials

  ORAL

  March 4, 2024, 1:18 PM – March 4, 2024, 1:30 PM

  Presenters

  • Francisca Sagredo

    Lawrence Berkeley National Laboratory

  Authors

  • Francisca Sagredo

    Lawrence Berkeley National Laboratory

  • Maria Camarasa Gomez

    Weizmann Institute of Science

  • Francesco Ricci

    Lawrence Berkeley National Laboratory

  • Sijia Ke

    University of California, Berkeley

  • Leeor Kronik

    Weizmann Institute of Science

  • Jeffrey B Neaton

    Lawrence Berkeley National Laboratory and UC-Berkeley

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• Full determination of the mixing parameter in hybrid functionals

  ORAL

  March 4, 2024, 1:30 PM – March 4, 2024, 1:42 PM

  Publication: The manuscript is in preparation.

  Presenters

  • Chen Huang

    Florida State University

  Authors

  • Chen Huang

    Florida State University

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• Enhancing the computational efficiency of de-orbitalized metaGGA exchange-correlation functionals

  ORAL

  March 4, 2024, 1:42 PM – March 4, 2024, 1:54 PM

  Presenters

  • Hector I Francisco Rodriguez

    University of Florida

  Authors

  • Hector I Francisco Rodriguez

    University of Florida

  • Samuel B Trickey

    University of Florida

  • Antonio C Cancio

    Ball State University

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• How does the Fermi-Löwdin Orbital Self-interaction Correction work? The view from 10^-10 feet

  ORAL · Invited

  March 4, 2024, 1:54 PM – March 4, 2024, 2:30 PM

  Publication: How do self-interaction errors associated with stretched bond affect barrier height predictions? Priyanka Shukla, Prakash Mishra, Tunna Baruah, Rajendra R. Zope, Koblar A. Jackson, and J. Karl Johnson, J. Phys. Chem. A 127, 1750 (2023). DOI: 10.1021/acs.jpca.2c07894
  
  The rise and fall of stretched bond errors: an analysis of Perdew-Zunger self-interaction corrections of reaction barrier heights using semilocal density functionals, Y. Singh, J. E. Peralta, and K. A. Jackson, submitted to J. Chem. Phys. Sept. 2023

  Presenters

  • Koblar Jackson

    Central Michigan University

  Authors

  • Koblar Jackson

    Central Michigan University

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• Symmetry Breaking and Self-Interaction Correction in the Chromium Atom and Dimer

  ORAL

  March 4, 2024, 2:30 PM – March 4, 2024, 2:42 PM

  Publication: Symmetry Breaking and Self-Interaction Correction in the Chromium Atom and Dimer (Manuscript #JCP23-AR-JPER2023-03627)

  Presenters

  • Rohan Maniar

    Tulane University

  Authors

  • Rohan Maniar

    Tulane University

  • Kushantha Withanage

    University of Texas El Paso

  • Chandra P Shahi

    Temple University, Tulane University

  • Aaron D Kaplan

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

  • John P. P Perdew

    Tulane University, Temple University, Tulane

  • Mark R Pederson

    Department of Physics, University of Texas at El Paso

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• Probing self-interaction error of density functionals in one-electron systems with non-integer nuclear charges

  ORAL

  March 4, 2024, 2:42 PM – March 4, 2024, 2:54 PM

  Publication: [1]J. W. Furness, R. Zhang, J. Kidd, and J. Sun, Emergence of competing electronic states from non-integer nuclear charges. Communications Physics 6, 246 (2023)volume 6, Article number: 246 (2023)
  

  Presenters

  • Cody H Woods

    Tulane University

  Authors

  • Cody H Woods

    Tulane University

  • Lin Hou

    Tulane University, Los Alamos National Laboratory

  • Yan Oueis

    Tulane University

  • Jianwei Sun

    Tulane, Tulane University

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• Induced spin symmetry breaking with constrained SCF methods and its effects on symmetry restoration

  ORAL

  March 4, 2024, 2:54 PM – March 4, 2024, 3:06 PM

  Presenters

  • Brianna Aguilar-Solis

    University of California, Merced

  Authors

  • Brianna Aguilar-Solis

    University of California, Merced

  • Aurora Pribram-Jones

    University of California, Merced, University of CA, Merced

  • Hrant P Hratchian

    University of California, Merced

  View abstract →