Density Functional Theory and Beyond I

Presentations

• A spectral scheme for Kohn-Sham Density Functional Theory of helical structures

  ORAL

  March 15, 2021, 3:00 PM – March 15, 2021, 3:12 PM

  Presenters

  • Shivang Agarwal

    • University of California, Los Angeles

  Authors

  • Shivang Agarwal

    • University of California, Los Angeles

  • Amartya Banerjee

    • University of California, Los Angeles

  View abstract →

• Dissociation limit and the scaled-down self-interaction correction

  ORAL

  March 15, 2021, 3:12 PM – March 15, 2021, 3:24 PM

  Presenters

  • Santosh Adhikari

    • Temple University

  Authors

  • Santosh Adhikari

    • Temple University

  • Biswajit Santra

    • Physics, Temple University
    • Temple University

  • Kushantha Withanage

    • Central Michigan Univ
    • Central Michigan University

  • Koblar Alan Jackson

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

  • Adrienn Ruzsinszky

    • Physics, Temple University
    • Temple University

  View abstract →

• Kinetic energy density using machine learning for orbital-free density functional calculations

  ORAL

  March 15, 2021, 3:24 PM – March 15, 2021, 3:36 PM

  Presenters

  • Fahhad Alharbi

    • King Fahd Univ KFUPM

  Authors

  • Mohammed Al Ghadeer

    • King Fahd Univ KFUPM

  • Abdulaziz Al-Aswad

    • King Fahd Univ KFUPM

  • Fahhad Alharbi

    • King Fahd Univ KFUPM

  View abstract →

• Machine learning accurate exchange and correlation functionals of the electronic density

  ORAL

  March 15, 2021, 3:36 PM – March 15, 2021, 3:48 PM

  Presenters

  • Sebastian Dick

    • State Univ of NY - Stony Brook

  Authors

  • Sebastian Dick

    • State Univ of NY - Stony Brook

  • Marivi Fernandez

    • State Univ of NY - Stony Brook

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• Data-Driven Exchange-Correlation Functional Design for Transferability and Interpretability

  ORAL

  March 15, 2021, 3:48 PM – March 15, 2021, 4:00 PM

  Presenters

  • Kyle Bystrom

    • Harvard University

  Authors

  • Kyle Bystrom

    • Harvard University

  • Boris Kozinsky

    • Harvard University
    • John A. Paulson School of Engineering and Applied Sciences, Harvard University
    • School of Engineering & Applied Sciences, Harvard University

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• New approximations for the exchange-correlation potential using connector theory

  ORAL

  March 15, 2021, 4:00 PM – March 15, 2021, 4:12 PM

  Presenters

  • Ayoub Aouina

    • Ecole Polytechnique

  Authors

  • Ayoub Aouina

    • Ecole Polytechnique

  • Matteo Gatti

    • CNRS
    • Ecole Polytechnique

  • Lucia Reining

    • Ecole Polytechnique, Palaiseau
    • CNRS
    • Ecole Polytechnique

  View abstract →

• Enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correction

  ORAL

  March 15, 2021, 4:12 PM – March 15, 2021, 4:24 PM

  Presenters

  • Puskar Bhattarai

    • Temple University

  Authors

  • Puskar Bhattarai

    • Temple University

  • Biswajit Santra

    • Physics, Temple University
    • Temple University

  • Kamal Wagle

    • Physics, Temple University
    • Temple University

  • Yoh Yamamoto

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

  • Rajendra R Zope

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

  • Koblar Jackson

    • Central Michigan University
    • Central Michigan Univ
    • Physics, Central Michingan 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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• Accelerate stochastic calculation of random-phase approximation correlation energy difference with atom-based correlated sampling

  ORAL

  March 15, 2021, 4:24 PM – March 15, 2021, 4:36 PM

  Presenters

  • Yu-Chieh Chi

    • Department of Scientific Computing, Florida State University

  Authors

  • Yu-Chieh Chi

    • Department of Scientific Computing, Florida State University

  • Chen Huang

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

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• Can the Hartree-Fock kinetic energy exceed the true kinetic energy?

  ORAL

  March 15, 2021, 4:36 PM – March 15, 2021, 4:48 PM

  Presenters

  • Steven Crisostomo

    • University of California, Irvine

  Authors

  • Steven Crisostomo

    • University of California, Irvine

  • Mel Levy

    • Tulane University

  • Kieron Burke

    • University of California, Irvine

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• Self-consistency in the Fermi-Löwdin orbital self-interaction correction method using the Krieger-Li-Iafrate approximation

  ORAL

  March 15, 2021, 4:48 PM – March 15, 2021, 5:00 PM

  Presenters

  • Carlos Diaz

    • University of Texas at El Paso

  Authors

  • Carlos Diaz

    • 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

  • Rajendra R Zope

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

  View abstract →

• Assessing Local Hybrid Density Functionals for the Prediction of Exchange Coupling Constants in Transition Metal Complexes

  ORAL

  March 15, 2021, 5:00 PM – March 15, 2021, 5:12 PM

  Presenters

  • Henry Fitzhugh

    • Tulane Univ

  Authors

  • Henry Fitzhugh

    • Tulane Univ

  • 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.

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

  ORAL

  March 15, 2021, 5:12 PM – March 15, 2021, 5:24 PM

  Presenters

  • Omololu Akin-Ojo

    • University of Rwanda

  Authors

  • Omololu Akin-Ojo

    • University of Rwanda

  View abstract →

• Building a database of two-dimensional material properties using the SCAN functional

  ORAL

  March 15, 2021, 5:24 PM – March 15, 2021, 5:36 PM

  Presenters

  • Can Ataca

    • University of Maryland, Baltimore County
    • Physics Department, University of Maryland Baltimore County
    • University of Maryland Baltimore Country
    • Physics Department, University of Maryland Baltimore Country

  Authors

  • Can Ataca

    • University of Maryland, Baltimore County
    • Physics Department, University of Maryland Baltimore County
    • University of Maryland Baltimore Country
    • Physics Department, University of Maryland Baltimore Country

  • Daniel Wines

    • Physics Department, University of Maryland Baltimore County
    • University of Maryland, Baltimore County

  • Gracie Chaney

    • University of Maryland, Baltimore County

  • Jaron A Kropp

    • University of Maryland Baltimore Country
    • University of Maryland, Baltimore County

  • Fatih Ersan

    • Physics, Adnan Menderes University
    • University of Maryland, Baltimore County

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• Non-additive kinetic potential functional V^nadfrom analytic inversion: all-electron and pseudopotential calculations

  ORAL

  March 15, 2021, 5:36 PM – March 15, 2021, 5:48 PM

  Presenters

  • Mojdeh Banafsheh

    • Physics, University of California, Merced and University of Geneva

  Authors

  • Mojdeh Banafsheh

    • Physics, University of California, Merced and University of Geneva

  • Leeor Kronik

    • Materials and Interfaces, Weizmann Institute for Science
    • Department of Materials and Interfaces, Weizmann Institute of Science
    • Materials and Interfaces, Weizmann Institute of Science
    • Weizmann Institute of Science
    • Materials, Weizmann Institute of Science

  • Tim Gould

    • Qld Micro- and Nanotechnology center, Griffith University
    • Queensland Micro-and Nanotechnology Centre, Griffith University

  • Tomasz Adam Wesolowski

    • Chemistry, University of Geneva

  • David A Strubbe

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

  View abstract →

• Investigation of Electronic and Optical Properties of Copper-Cysteamine with Halogens

  ORAL

  March 15, 2021, 5:48 PM – March 15, 2021, 6:00 PM

  Presenters

  • Noura Alkhaldi

    • University of Texas at Arlington

  Authors

  • Noura Alkhaldi

    • University of Texas at Arlington

  • Muhammad Huda

    • University of Texas at Arlington

  • Wei Chen

    • University of Texas at Arlington

  • Nil Kanatha Pandey

    • University of Texas at Arlington

  • Manbo Zhang

    • Hunan Normal University

  View abstract →