Density Functional Theory and Beyond I

Presentations

• Density-Corrected SCAN Meta-GGA*

  ORAL · Invited

  March 15, 2022, 8:00 AM – March 15, 2022, 8:36 AM

  Presenters

  • John P Perdew

    • Temple University
    • Departments of Physics and Chemistry, Temple U., Philadelphia, PA 19122

  Authors

  • John P Perdew

    • Temple University
    • Departments of Physics and Chemistry, Temple U., Philadelphia, PA 19122

  • Francesco Paesani

    • Department of Chemistry and Biochemistry, U. of California, San Diego, La Jolla, CA 92093

  • Saswata Dasgupta

    • Department of Chemistry and Biochemistry, U. of California, San Diego, La Jolla, CA 92093

  • Eleftherios Lambros

    • Department of Chemistry and Biochemistry, U. of California, San Diego, La Jolla, CA 92093

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• Testing the r²SCAN density functional for the thermodynamical stability of solids with and without the van der Waals correction

  ORAL

  March 15, 2022, 8:36 AM – March 15, 2022, 8:48 AM

  Presenters

  • Manish Kothakonda

    • Tulane University

  Authors

  • Manish Kothakonda

    • Tulane University

  • Aaron D Kaplan

    • Temple University

  • Eric B Isaacs

    • Northwestern University

  • Christopher Bartel

    • University of California, Berkeley

  • James W Furness

    • Tulane Univ
    • Tulane University

  • Jinliang Ning

    • Tulane University

  • John P Perdew

    • Temple University
    • Departments of Physics and Chemistry, Temple U., Philadelphia, PA 19122

  • Christopher M Wolverton

    • Northwestern University

  • Jianwei Sun

    • Tulane Univ
    • Tulane University
    • Tulane

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• FLO-SIC & F-Electron Systems

  ORAL

  March 15, 2022, 8:48 AM – March 15, 2022, 9:00 AM

  Presenters

  • Alexander I Johnson

    • University of Texas at El Paso

  Authors

  • Alexander I Johnson

    • University of Texas at El Paso

  • Mark R Pederson

    • University of Texas at El Paso

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• The Fermi-Löwdin self-interaction correction for spin transition systems

  ORAL

  March 15, 2022, 9:00 AM – March 15, 2022, 9:12 AM

  Publication: [1] S. Song et al. J. Chem Theo. Comp. 14, 2304 (2018)
  [2] D. Mejia-Rodriguez, S.B. Trickey, J. Phys. Chem. A 124, 9889 (2020)
  [3] M.R. Pederson, A. Ruzsinszky, J.P. Perdew, J. Chem. Phys 140, 121103 (2014)

  Presenters

  • Shiqi Ruan

    • Temple University

  Authors

  • Shiqi Ruan

    • Temple University

  • Koblar A Jackson

    • Central Michigan Univ

  • Juan E Peralta

    • Central Michigan Univ

  • Adrienn Ruzsinszky

    • Temple University

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• Complex Fermi-Löwdin orbitals for Perdew-Zunger self-interaction correction

  ORAL

  March 15, 2022, 9:12 AM – March 15, 2022, 9:24 AM

  Presenters

  • Kushantha Withanage

    • Central Michigan Univ
    • University of Texas El Paso
    • The university of Texas at El paso

  Authors

  • Kushantha Withanage

    • Central Michigan Univ
    • University of Texas El Paso
    • The university of Texas at El paso

  • Alexander I Johnson

    • University of Texas at El Paso

  • Koblar A Jackson

    • Central Michigan Univ

  • Mark R Pederson

    • University of Texas at El Paso

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• Lobedness, complex orbitals, and the self-interaction energies of multiple bonds

  ORAL

  March 15, 2022, 9:24 AM – March 15, 2022, 9:36 AM

  Presenters

  • Puskar Bhattarai

    • Central Michigan University

  Authors

  • Puskar Bhattarai

    • Central Michigan University

  • Kushantha Withanage

    • Central Michigan Univ
    • University of Texas El Paso
    • The university of Texas at El paso

  • Juan E Peralta

    • Central Michigan Univ

  • Mark R Pederson

    • University of Texas at El Paso

  • Koblar A Jackson

    • Central Michigan Univ

  • John P Perdew

    • Temple University
    • Departments of Physics and Chemistry, Temple U., Philadelphia, PA 19122

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• Hyperfine Interactions for Small Molecules using Fermi-Löwdin Orbital Based Self-Interaction Corrected DFT

  ORAL

  March 15, 2022, 9:36 AM – March 15, 2022, 9:48 AM

  Presenters

  • Anri Karanovich

    • Virginia Tech

  Authors

  • Anri Karanovich

    • Virginia Tech

  • Koblar A Jackson

    • Central Michigan University

  • Kyungwha Park

    • Virginia Tech, Blacksburg, VA
    • Virginia Tech

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• Bond length alternation of π-conjugated polymers predicted by the Fermi-Löwdin orbital self-interaction correction

  ORAL

  March 15, 2022, 9:48 AM – March 15, 2022, 10:00 AM

  Presenters

  • Duyen B Nguyen

    • Central Michigan University

  Authors

  • Duyen B Nguyen

    • Central Michigan University

  • Koblar A Jackson

    • Central Michigan University

  • Juan E Peralta

    • Central Michigan University

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• Chemical bonding theories as guides for self-interaction corrections

  ORAL

  March 15, 2022, 10:00 AM – March 15, 2022, 10:12 AM

  Publication: K. Trepte et. al, arXiv:2109.08199 [physics.comp-ph] (2021)

  Presenters

  • Kai Trepte

    • Stanford University

  Authors

  • Kai Trepte

    • Stanford University

  • Sebastian Schwalbe

    • TU Bergakademie Freiberg

  • Simon Liebing

    • Joint Institute for Nuclear Research Dubna

  • Wanja T Schulze

    • TU Bergakademie Freiberg

  • Jens Kortus

    • TU Bergakademie Freiberg

  • Hemanadhan Myneni

    • Science Institute and Faculty of Physical Sciences, University of Iceland

  • Aleksei Ivanov

    • Science Institute and Faculty of Physical Sciences, University of Iceland

  • Susi Lehtola

    • Virginia Tech

  View abstract →