Density Functional Theory and Beyond II

Presentations

• Absolutely Localized Open-shell WF-in-DFT Huzinaga Embedding

  ORAL

  March 16, 2021, 3:00 PM – March 16, 2021, 3:12 PM

  Presenters

  • Daniel Graham

    • University of Minnesota

  Authors

  • Daniel Graham

    • University of Minnesota

  • Xuelan Wen

    • University of Minnesota

  • Dhabih Chulhai

    • Chemistry, University of Indianapolis

  • Jason Goodpaster

    • University of Minnesota

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• <u>Accurate and numerically efficient r²SCAN meta-generalized gradient approximation</u>

  ORAL

  March 16, 2021, 3:12 PM – March 16, 2021, 3:24 PM

  Presenters

  • James Furness

    • Tulane Univ
    • Tulane University
    • Physics and Engineering Physics, Tulane University

  Authors

  • James Furness

    • Tulane Univ
    • Tulane University
    • Physics and Engineering Physics, Tulane University

  • Aaron Kaplan

    • Physics, Temple University
    • Temple University
    • Department of Physics, Temple University

  • Jinliang Ning

    • Tulane University
    • Physics and Engineering Physics, Tulane University

  • John Perdew

    • Physics, Temple University
    • Temple University
    • Physics, Temple Univesrity
    • Department of Physics and Department of Chemistry, Temple University
    • Department of Physics, Temple University

  • Jianwei Sun

    • Tulane Univ
    • Physics, Tulane U.
    • Tulane
    • Department of Physics and Engineering Physics, Tulane University
    • Physics and Engineering Physics, Tulane University
    • Tulane University
    • Tulane U.

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• Computation of Phonon-Mediated Resistivity in Sr2RuO4 from first principles

  ORAL

  March 16, 2021, 3:24 PM – March 16, 2021, 3:36 PM

  Presenters

  • Felix Antoine Goudreault

    • Universite de Montreal

  Authors

  • Felix Antoine Goudreault

    • Universite de Montreal

  • Samuel Ponce

    • Institute of Materials, École Polytechnique Fédérale de Lausanne
    • Ecole Polytechnique Federale de Lausanne

  • Feliciano Giustino

    • Physics, University of Texas at Austin
    • University of Texas at Austin
    • Oden Institute for Computational Engineering and Sciences, University of Texas at Austin
    • Department of Physic, The University of Texas at Austin, Austin, Texas 78712, USA, Oden Institute for Computational Engineering and Sciences
    • Oden Institute, University of Texas at Austin
    • Department of Materials, University of Oxford
    • Department of Physics, University of Texas at Austin
    • ODEN Institute for Computational Engineering and Sciences, University of Texas at Austin

  • Michel Cote

    • Universite de Montreal
    • Université de Montréal
    • Département de physique, Université de Montréal and RQMP, Montréal, Québec, Canada
    • Physics and RQMP, Université de Montréal

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• Assessing the sensitivity of electron momentum densities and Fermi surfaces to different exchange-correlation approximations.

  ORAL

  March 16, 2021, 3:36 PM – March 16, 2021, 3:48 PM

  Presenters

  • Eddie Harris-Lee

    • Univ of Bristol

  Authors

  • Eddie Harris-Lee

    • Univ of Bristol

  • Alyn David Neil James

    • Univ of Bristol

  • Stephen B Dugdale

    • Univ of Bristol

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• Recent developments in PyProcar: A Python library for electronic structure pre/post-processing

  ORAL

  March 16, 2021, 3:48 PM – March 16, 2021, 4:00 PM

  Presenters

  • Uthpala Herath

    • West Virginia University

  Authors

  • Uthpala Herath

    • West Virginia University

  • Pedram Tavadze

    • West Virginia University

  • He Xu

    • Materials Theory, University of Liege

  • Eric Bousquet

    • CESAM QMAT Physique Theorique de Materiaux, University of Liege
    • Materials Theory, University of Liege

  • Sobhit Singh

    • Rutgers, The State University of New Jersey
    • Department of Physics and Astronomy, Rutgers University
    • Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, USA

  • Reese Boucher

    • West Virginia University

  • Logan Lang

    • West Virginia University

  • Freddy Farah

    • Department of Physics & Astronomy, University of Pennsylvania

  • Francisco Muñoz

    • Department of Physics, University of Chile
    • Departamento de Fìsica, Facultad de Ciencias, Universidad de Chile, Santiago, Chile
    • University of Chile

  • Aldo H Romero

    • West Virginia University

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• Embedded cluster density approximation for exchange-correlation energy

  ORAL

  March 16, 2021, 4:00 PM – March 16, 2021, 4:12 PM

  Presenters

  • Chen Huang

    • Florida State University
    • Department of Scientific Computing, Florida State University

  Authors

  • Chen Huang

    • Florida State University
    • Department of Scientific Computing, Florida State University

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• Asymptotic behavior of the exchange-correlation energy density and the Kohn-Sham potential in density functional theory: exact results and strategy for approximations

  ORAL

  March 16, 2021, 4:12 PM – March 16, 2021, 4:24 PM

  Presenters

  • Eli Kraisler

    • Hebrew University of Jerusalem
    • Fritz Haber Center for Molecular Dynamics, The Hebrew University of Jerusalem

  Authors

  • Eli Kraisler

    • Hebrew University of Jerusalem
    • Fritz Haber Center for Molecular Dynamics, The Hebrew University of Jerusalem

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• The Fermi-Löwdin orbital self-interaction correction (FLO-SIC) method with periodic boundary conditions

  ORAL

  March 16, 2021, 4:24 PM – March 16, 2021, 4:36 PM

  Presenters

  • Koblar Jackson

    • Central Michigan University
    • Central Michigan Univ
    • Physics, Central Michingan University

  Authors

  • Koblar Jackson

    • Central Michigan University
    • Central Michigan Univ
    • Physics, Central Michingan University

  • Juan E Peralta

    • Central Michigan Univ
    • Central Michigan University

  • Kushantha Withanage

    • Central Michigan Univ
    • Central Michigan University

  • Alexander Johnson

    • University of Texas at El Paso
    • Physics, University of Texas at El Paso

  • Tunna Baruah

    • University of Texas at El Paso
    • Physics, University of Texas, El Paso
    • Physics, University of Texas at El Paso

  • Dimitrios A Papaconstantopoulos

    • Physics, George Mason University

  • John Perdew

    • Physics, Temple University
    • Temple University
    • Physics, Temple Univesrity
    • Department of Physics and Department of Chemistry, Temple University
    • Department of Physics, Temple University

  • Mark Pederson

    • Physics, University of Texas at El Paso
    • Department of Physics, University of Texas at El Paso
    • University of Texas at El Paso

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• Self-Interaction Correction in F-Electron Systems

  ORAL

  March 16, 2021, 4:36 PM – March 16, 2021, 4:48 PM

  Presenters

  • Alexander Johnson

    • University of Texas at El Paso
    • Physics, University of Texas at El Paso

  Authors

  • Alexander Johnson

    • University of Texas at El Paso
    • Physics, University of Texas at El Paso

  • Chandra B Shahi

    • Central Michigan University
    • Central Michigan Univ
    • University of Texas at El Paso

  • Mark Pederson

    • Physics, University of Texas at El Paso
    • Department of Physics, University of Texas at El Paso
    • University of Texas at El Paso

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• Laplacian-level meta-GGA for the exchange-correlation energies of metals

  ORAL

  March 16, 2021, 4:48 PM – March 16, 2021, 5:00 PM

  Presenters

  • Aaron Kaplan

    • Physics, Temple University
    • Temple University
    • Department of Physics, Temple University

  Authors

  • Aaron Kaplan

    • Physics, Temple University
    • Temple University
    • Department of Physics, Temple University

  • John Perdew

    • Physics, Temple University
    • Temple University
    • Physics, Temple Univesrity
    • Department of Physics and Department of Chemistry, Temple University
    • Department of Physics, Temple University

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• Self-Interaction Corrected Electronic Structure of a Cu-based Molecule using Fermi-Löwdin Orbitals

  ORAL

  March 16, 2021, 5:00 PM – March 16, 2021, 5:12 PM

  Presenters

  • Anri Karanovich

    • Virginia Tech

  Authors

  • Anri Karanovich

    • Virginia Tech

  • Yoh Yamamoto

    • University of Texas at El Paso
    • Physics, University of Texas at El Paso

  • Koblar Alan Jackson

    • Central Michigan Univ
    • Physics, Central Michigan University
    • Department of Physics and Science of Advanced Materials, Central Michigan University
    • Central Michigan University

  • Kyungwha Park

    • Physics, Virginia Tech
    • Virginia Tech
    • Department of Physics, Virginia Tech, Blacksburg, Virginia 24061, USA

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• Analysis of Finite-Temperature Thomas-Fermi Theory in One Dimension

  ORAL

  March 16, 2021, 5:12 PM – March 16, 2021, 5:24 PM

  Presenters

  • John Kozlowski

    • University of California, Irvine

  Authors

  • John Kozlowski

    • University of California, Irvine

  • Natali Fisher

    • University of California, Irvine

  • Aurora Pribram-Jones

    • University of California, Merced

  • Kieron Burke

    • University of California, Irvine

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• Accurate molecular geometries in complex excited-state potential energy surfaces with optimally-tuned range-separated hybrids

  ORAL

  March 16, 2021, 5:24 PM – March 16, 2021, 5:36 PM

  Presenters

  • Bernhard Kretz

    • Technical University of Munich

  Authors

  • Bernhard Kretz

    • Technical University of Munich

  • David Egger

    • Department of Physics, Technical University of Munich, 85748 Garching, Germany
    • TU Munich
    • Department of Physics, Technical University of Munich
    • Department of Physics, Technial University of Munich
    • Technical University of Munich

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• DFT Studies of Phosphorene Nanostructures for DNA Sequencing

  ORAL

  March 16, 2021, 5:36 PM – March 16, 2021, 5:48 PM

  Presenters

  • Matthew B. Henry

    • Univ of Central Oklahoma

  Authors

  • Matthew B. Henry

    • Univ of Central Oklahoma

  • Benjamin Tayo

    • Univ of Central Oklahoma

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• An efficient density functional for accurate molecular chemisorption and physisorption on transition metal surfaces

  ORAL

  March 16, 2021, 5:48 PM – March 16, 2021, 6:00 PM

  Presenters

  • Manish Kothakonda

    • Tulane University

  Authors

  • Manish Kothakonda

    • Tulane University

  • Ruiqi Zhang

    • Tulane Univ
    • Tulane University

  • Jinliang Ning

    • Tulane University
    • Physics and Engineering Physics, Tulane University

  • James Furness

    • Tulane Univ
    • Tulane University
    • Physics and Engineering Physics, Tulane University

  • Jianwei Sun

    • Tulane Univ
    • Physics, Tulane U.
    • Tulane
    • Department of Physics and Engineering Physics, Tulane University
    • Physics and Engineering Physics, Tulane University
    • Tulane University
    • Tulane U.

  View abstract →