DFT and Beyond IV

Presentations

• Long-Range Correlations in Density Functional Theory

  Invited

  March 3, 2020, 10:00 AM – March 3, 2020, 10:36 AM

  Presenters

  • Tim Gould

    Griffith University, Queensland Micro- and Nano-technology Centre, Griffith University

  Authors

  • Tim Gould

    Griffith University, Queensland Micro- and Nano-technology Centre, Griffith University

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• Embedding tools to improve density functionals.

  ORAL

  March 3, 2020, 10:36 AM – March 3, 2020, 10:48 AM

  Presenters

  • Adam Wasserman

    Chemistry, Purdue University, Purdue Univ

  Authors

  • Adam Wasserman

    Chemistry, Purdue University, Purdue Univ

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• Kohn-Sham accuracy at a fraction of the cost: Nonlocal subsystem DFT and orbital-free DFT

  ORAL

  March 3, 2020, 10:48 AM – March 3, 2020, 11:00 AM

  Presenters

  • Michele Pavanello

    Rutgers University, Newark, Chemistry / Physics, Rutgers University-Newark, Department of Chemistry &Department of Physics, Rutgers University,Newark

  Authors

  • Michele Pavanello

    Rutgers University, Newark, Chemistry / Physics, Rutgers University-Newark, Department of Chemistry &Department of Physics, Rutgers University,Newark

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• Absolutely Localized Multi-reference DFT Embedding

  ORAL

  March 3, 2020, 11:00 AM – March 3, 2020, 11:12 AM

  Presenters

  • Daniel Graham

    Chemistry, University of Minnesota

  Authors

  • Daniel Graham

    Chemistry, University of Minnesota

  • Xuelan Wen

    Chemistry, University of Minnesota

  • Dhabih Chulhai

    Chemistry, University of Indianapolis

  • Jason Goodpaster

    University of Minnesota, Chemistry, University of Minnesota

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• Towards an orbital-free kinetic energy density functional for molecular systems

  ORAL

  March 3, 2020, 11:12 AM – March 3, 2020, 11:24 AM

  Presenters

  • Omololu Akin-Ojo

    ICTP-EAIFR, University of Rwanda

  Authors

  • Omololu Akin-Ojo

    ICTP-EAIFR, University of Rwanda

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• Analytic inversion procedure for the exact non-additive kinetic potential functional V^nad

  ORAL

  March 3, 2020, 11:24 AM – March 3, 2020, 11:36 AM

  Presenters

  • Mojdeh Banafsheh

    University of California, Merced & University of Geneva

  Authors

  • Mojdeh Banafsheh

    University of California, Merced & University of Geneva

  • Leeor Kronik

    Weizmann Institute of Science

  • Tim Gould

    Griffith University, Queensland Micro- and Nano-technology Centre, Griffith University

  • David Strubbe

    University of California, Merced, Physics, University of California, Merced

  • Tomasz A. Wesolowski

    University of Geneva

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• Bond energies of molecules using optimal transport theory for the strictly-correlated-electron (SCE) limit of Density-Functional-Theory

  ORAL

  March 3, 2020, 11:36 AM – March 3, 2020, 11:48 AM

  Presenters

  • Kshiteej Deshmukh

    Carnegie Mellon University

  Authors

  • Kshiteej Deshmukh

    Carnegie Mellon University

  • Kaushik Dayal

    Carnegie Mellon Univ, Carnegie Mellon University

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• How accurate can a metaGGA+vdW functional be simultaneously for chemisorption and physisorption of molecular adsorption on transition metal surfaces?

  ORAL

  March 3, 2020, 11:48 AM – March 3, 2020, 12:00 PM

  Presenters

  • Manish Kothakonda

    Tulane Univ

  Authors

  • Manish Kothakonda

    Tulane Univ

  • Ruiqi Zhang

    Tulane Univ, Tulane University

  • Jinliang Ning

    Physics and Engineering Physics, Tulane University, Tulane Univ

  • James Furness

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

  • Jianwei Sun

    Tulane Univ, Tulane University, Physics and Engineering Physics, Tulane 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 3, 2020, 12:00 PM – March 3, 2020, 12:12 PM

  Presenters

  • Eli Kraisler

    Hebrew Univ of Jerusalem

  Authors

  • Eli Kraisler

    Hebrew Univ of Jerusalem

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• Methods of corrections to to GEA approximations of the Pauli potential

  ORAL

  March 3, 2020, 12:12 PM – March 3, 2020, 12:24 PM

  Presenters

  • Jeremy Redd

    Physics, Utah Valley University

  Authors

  • Jeremy Redd

    Physics, Utah Valley University

  • Antonio Cancio

    Ball State University, Physics and Astronomy, Ball State University

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• Practical Density Functional Theory Beyond the Zero-Sum Limit: M11plus

  ORAL

  March 3, 2020, 12:24 PM – March 3, 2020, 12:36 PM

  Presenters

  • Benjamin Janesko

    Texas Christian Univ

  Authors

  • Pragya Verma

    University of Minnesota

  • Benjamin Janesko

    Texas Christian Univ

  • Ying Wang

    East China Normal University

  • Xiao He

    East China Normal University

  • Giovanni Scalmani

    Gaussian, Inc.

  • Michael J. Frisch

    Gaussian, Inc.

  • Donald G Truhlar

    University of Minnesota

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• Numerical analysis of thermodynamic limit extrapolation power-laws in the uniform electron gas using connectivity-twist-averaged coupled cluster doubles theory

  ORAL

  March 3, 2020, 12:36 PM – March 3, 2020, 12:48 PM

  Presenters

  • Tina Mihm

    University of Iowa

  Authors

  • Tina Mihm

    University of Iowa

  • Bingdi Yang

    University of Iowa

  • Laura Weiler

    University of Iowa

  • Alexandra McIsaac

    Chemistry, MIT

  • Andreas Grueneis

    Vienna University of Technology

  • Sai Ramadugu

    Department of Chemistry, University of Iowa, University of Iowa

  • James Shepherd

    Department of Chemistry, University of Iowa, University of Iowa

  View abstract →