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, 11:30 AM – March 4, 2024, 12:06 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, 12:06 PM – March 4, 2024, 12:18 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, 12:18 PM – March 4, 2024, 12:30 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, 12:30 PM – March 4, 2024, 12:42 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, 12:42 PM – March 4, 2024, 12:54 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, 12:54 PM – March 4, 2024, 1:30 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, 1:30 PM – March 4, 2024, 1:42 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, 1:42 PM – March 4, 2024, 1:54 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, 1:54 PM – March 4, 2024, 2:06 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 →