Density Functional Theory and Beyond III

Presentations

• Analyticity with respect to external potential in DFT and implications for Kohn-Sham computation

  ORAL

  March 18, 2021, 8:00 AM – March 18, 2021, 8:12 AM

  Presenters

  • Paul Lammert

    • Pennsylvania State University

  Authors

  • Paul Lammert

    • Pennsylvania State University

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• Density Functional Theory Study of the Optical and Electronic Properties of With-Defect Semiconductors using a Tuned Screened Range-Separated Hybrid

  ORAL

  March 18, 2021, 8:12 AM – March 18, 2021, 8:24 AM

  Presenters

  • Kirk Lewis

    • Boston University

  Authors

  • Kirk Lewis

    • Boston University

  • Ashwin Ramasubramaniam

    • University of Massachusetts
    • Mechanical & Industrial Engineering, University of Massachusetts, Amherst, MA

  • Sahar Sharifzadeh

    • Department of Electrical and Computer Engineering, Boston University
    • Boston University

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• Accurately predicting electron affinities with Koopmans spectral functionals

  ORAL

  March 18, 2021, 8:24 AM – March 18, 2021, 8:36 AM

  Presenters

  • Edward Linscott

    • École Polytechnique Fédérale de Lausanne

  Authors

  • Edward Linscott

    • École Polytechnique Fédérale de Lausanne

  • Nicola Colonna

    • Paul Scherrer Institut
    • Paul Scherrer Institut (PSI)
    • Laboratory for Neutron Scattering and Imaging, and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Paul Scherrer Institute (PSI)

  • Riccardo De Gennaro

    • École Polytechnique Fédérale de Lausanne
    • École Polytechnique Fédérale de Lausanne (EPFL)
    • Theory and Simulations of Materials (THEOS), and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne

  • Nicola Marzari

    • Ecole Polytechnique Federale de Lausanne
    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne
    • École Polytechnique Fédérale de Lausanne
    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne,
    • Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l’Ingénieur, École Polytechnique Fédérale de Lausanne
    • THEOS, EPFL
    • École Polytechnique Fédérale de Lausanne (EPFL)
    • Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (E
    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL, CH-1015 Lausanne, Switzerland
    • Theory and simulation of materials (THEOS), National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL
    • Materials Engineering, EPFL
    • Theory and Simulations of Materials (THEOS), and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne

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• Optical absorption spectra from model exchange-correlation (XC) kernels

  ORAL

  March 18, 2021, 8:36 AM – March 18, 2021, 8:48 AM

  Presenters

  • SANTOSH NEUPANE

    • Temple University

  Authors

  • SANTOSH NEUPANE

    • Temple University

  • Niraj K Nepal

    • Physics, Temple University
    • Temple University

  • Adrienn Ruzsinszky

    • Physics, Temple University
    • Temple University

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• Band-gap of bulk solids and two-dimensional bent nanoribbons from first-principles

  ORAL

  March 18, 2021, 8:48 AM – March 18, 2021, 9:00 AM

  Presenters

  • Bimal Neupane

    • Temple University

  Authors

  • Bimal Neupane

    • Temple University

  • Hong Tang

    • Temple University

  • Niraj K Nepal

    • Physics, Temple University
    • Temple University

  • Adrienn Ruzsinszky

    • Physics, Temple University
    • Temple University

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• Barrier Heights of BH76 Database with PZ-SIC and Locally-scaled Self Interaction Correction Methods

  ORAL

  March 18, 2021, 9:00 AM – March 18, 2021, 9:12 AM

  Presenters

  • Prakash Mishra

    • University of Texas at El Paso

  Authors

  • Prakash Mishra

    • University of Texas at El Paso

  • Yoh Yamamoto

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

  • Koblar Jackson

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

  • 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

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• Quantifying and reducing different sources of errors in DFT calculations

  ORAL

  March 18, 2021, 9:12 AM – March 18, 2021, 9:24 AM

  Presenters

  • Stefan Vuckovic

    • University of California, Irvine

  Authors

  • Stefan Vuckovic

    • University of California, Irvine

  • Suhwan Song

    • Chemistry, Yonsei University
    • Department of Chemistry, Yonsei University, 50 Yonsei-ro Seodaemun-gu, Seoul 03722, Korea

  • Eunji Sim

    • Chemistry, Yonsei University
    • Department of Chemistry, Yonsei University, 50 Yonsei-ro Seodaemun-gu, Seoul 03722, Korea

  • Kieron Burke

    • University of California, Irvine

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• Density sensitive analysis for evaluating density functional theory approximations to exchange-correlation energies

  ORAL

  March 18, 2021, 9:24 AM – March 18, 2021, 9:36 AM

  Presenters

  • Ryan J. McCarty

    • University of California, Irvine

  Authors

  • Ryan J. McCarty

    • University of California, Irvine

  • Stefan Vuckovic

    • University of California, Irvine

  • Suhwan Song

    • Chemistry, Yonsei University
    • Department of Chemistry, Yonsei University, 50 Yonsei-ro Seodaemun-gu, Seoul 03722, Korea

  • John Kozlowski

    • University of California, Irvine

  • Eunji Sim

    • Chemistry, Yonsei University
    • Department of Chemistry, Yonsei University, 50 Yonsei-ro Seodaemun-gu, Seoul 03722, Korea

  • Kieron Burke

    • University of California, Irvine

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• Accelerating the Fermi-Löwdin Orbital Descriptor Optimizations for Self-Interaction Free Density Functional Theory Calculations.

  ORAL

  March 18, 2021, 9:36 AM – March 18, 2021, 9:48 AM

  Presenters

  • Md Nageeb Bin Zaman

    • Department of Physics, Central Michigan University

  Authors

  • Md Nageeb Bin Zaman

    • Department of Physics, 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

  • Juan Ernesto Peralta

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

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• A new method for initializing Fermi orbital descriptors for FLO-SIC calculations

  ORAL

  March 18, 2021, 9:48 AM – March 18, 2021, 10:00 AM

  Presenters

  • Duyen Nguyen

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

  Authors

  • Duyen Nguyen

    • Department of Physics and Science of Advanced Materials, 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

  • 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

  • Juan Ernesto Peralta

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

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• Fragment Electron Populations in Partition Density Functional Theory

  ORAL

  March 18, 2021, 10:00 AM – March 18, 2021, 10:12 AM

  Presenters

  • Kui Zhang

    • Purdue University

  Authors

  • Kui Zhang

    • Purdue University

  • Adam Wasserman

    • Purdue University

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• Unharmonic adiabatic potential by short-range correlation effect enlarging C₃₃ of crystalline graphite

  ORAL

  March 18, 2021, 10:12 AM – March 18, 2021, 10:24 AM

  Presenters

  • Koichi Kusakabe

    • Osaka Univ
    • Graduate School of Engineering Science, Osaka University

  Authors

  • Koichi Kusakabe

    • Osaka Univ
    • Graduate School of Engineering Science, Osaka University

  • Akira Nagakubo

    • Graduate School of Engineering, Osaka University

  • Hirotsugu Ogi

    • Graduate School of Engineering, Osaka University

  • Kensuke Murashima

    • Materials Solution New Research Engine, Kaneka Corporation

  • Mutsuaki Murakami

    • Materials Solution New Research Engine, Kaneka Corporation

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• Efficient First-Principles Approach with a Pseudohybrid Density Functional for Extended Hubbard Interactions

  ORAL

  March 18, 2021, 10:24 AM – March 18, 2021, 10:36 AM

  Presenters

  • Sang-Hoon Lee

    • Korea Inst for Advanced Study

  Authors

  • Sang-Hoon Lee

    • Korea Inst for Advanced Study

  • Young-Woo Son

    • Korea Inst for Advanced Study

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• Reverse-Engineering the Exchange-Correlation hole for the SCAN and r²SCAN Functional

  ORAL

  March 18, 2021, 10:36 AM – March 18, 2021, 10:48 AM

  Presenters

  • Luis Lopez Macias

    • Physics and Engineering Physics, Tulane University

  Authors

  • Luis Lopez Macias

    • 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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• Beyond-DFT database of spectral function for correlated materials

  ORAL

  March 18, 2021, 10:48 AM – March 18, 2021, 11:00 AM

  Presenters

  • Subhasish Mandal

    • Rutgers University, New Brunswick

  Authors

  • Subhasish Mandal

    • Rutgers University, New Brunswick

  • Kristjan Haule

    • Rutgers University, New Brunswick
    • Physics & Astronomy, Rutgers University, Piscataway, NJ 08854, USA
    • Department of Physics and Astronomy, Rutgers University
    • Dept. of Physics and Astronomy, Rutgers University, New Brunswick
    • Department of Physics and Astronomy, Rutgers, The State University of New Jersey

  • Karin M Rabe

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

  • David Vanderbilt

    • Rutgers University, New Brunswick
    • Rutgers University
    • Physics, Rutger Univeristy
    • Department of Physics and Astronomy, Rutgers University
    • Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, USA

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