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Density Functional Theory and Beyond III

ORAL · R19 · ID: 381683

Presentations

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

    ORAL

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    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

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

    ORAL

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    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

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    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

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    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

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    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

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    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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  • Unharmonic adiabatic potential by short-range correlation effect enlarging C<sub>33</sub> of crystalline graphite

    ORAL

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    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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  • Reverse-Engineering the Exchange-Correlation hole for the SCAN and r<sup>2</sup>SCAN Functional

    ORAL

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    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

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    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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