Electronic Structure Methods

ORAL · L18

Presentations

  • Compressed Modes for Topological Insulators using Eigenspace Projection

    ORAL

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    Presenters

    • Bradley Magnetta

      Applied Physics, Yale Univ

    Authors

    • Bradley Magnetta

      Applied Physics, Yale Univ

    • Vidvuds Ozolins

      Applied Physics, Yale University, Yale University, Yale Univ, Applied Physics, Yale Univ, Applied physics, Yale University

    • Jiatong Chen

      Materials Science and Engineering, University of California Los Angeles, Materials Science and Engineering, UCLA

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  • Benchmarking the performance of the SCAN meta-GGA functional for solid-state thermodynamics

    ORAL

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    Presenters

    • Eric Isaacs

      Department of Materials Science and Engineering, Northwestern University

    Authors

    • Eric Isaacs

      Department of Materials Science and Engineering, Northwestern University

    • Christopher Wolverton

      Materials Science and Engineering, Northwestern University, Materials Science & Engineering, Northwestern University, Northwestern Univ, Northwestern University, Materials Science and Engineering, Northwestern Univ, Department of Materials Science and Engineering, Northwestern University

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  • Accurate Critical Pressures for Structural Phase Transitions of Group IV, III-V, and II-VI Compounds from the SCAN Density Functional

    ORAL

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    Presenters

    • Chandra Shahi

      Physics, Temple University, Department of Physics, Temple University, Physics, Temple Univ

    Authors

    • Chandra Shahi

      Physics, Temple University, Department of Physics, Temple University, Physics, Temple Univ

    • Jianwei Sun

      Tulane Univ, Physics and Engineering Physics, Tulane Univ, Physics and Engineering Physics, Tulane University, Physics, Tulane University, Department of Physics and Engineering Physics, Tulane University

    • John Perdew

      Physics, Temple University, Department of Physics, Temple University, Physics, Temple Univ

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  • A SCAN perspective on the puzzle of the α ↔γ phase transition of Ce

    ORAL

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    Presenters

    • Abhirup Patra

      Physics, Temple University, Department of Physics, Temple University

    Authors

    • Abhirup Patra

      Physics, Temple University, Department of Physics, Temple University

    • Chandra Shahi

      Physics, Temple University, Department of Physics, Temple University, Physics, Temple Univ

    • Puskar Bhattarai

      Physics, Temple University, Department of Physics, Temple University

    • John Perdew

      Physics, Temple University, Department of Physics, Temple University, Physics, Temple Univ

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  • Importance of van der Waals interaction on structural, vibrational, and thermodynamics properties of NaCl

    ORAL

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    Presenters

    • Michel Marcondes

      Columbia University

    Authors

    • Lucy Assali

      University of Sao Paulo

    • Michel Marcondes

      Columbia University

    • Renata Wentzcovitch

      Department of Applied Physics and Applied Mathematics and Department of Earth and Environmental Sciences, Lamont Doherty Earth Observatory, Columbia University, Applied Physics and Mathematics, Columbia University, Columbia Univ, Applied Physics and Applied Mathematics, Columbia University, Columbia University, Department of Applied Physics and Applied Mathematics, Department of Earth and Environmental Sciences, Lamont Doherty Earth Observatory, Columbia University

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  • Correlation Energy of the Uniform Electron Gas Revisited

    ORAL

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    Presenters

    • Puskar Bhattarai

      Physics, Temple University, Department of Physics, Temple University

    Authors

    • Puskar Bhattarai

      Physics, Temple University, Department of Physics, Temple University

    • Chandra Shahi

      Physics, Temple University, Department of Physics, Temple University, Physics, Temple Univ

    • Abhirup Patra

      Physics, Temple University, Department of Physics, Temple University

    • John Perdew

      Physics, Temple University, Department of Physics, Temple University, Physics, Temple Univ

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  • Correlation matrix renormalization theory for correlated-electron materials and application to crystalline phases of atomic hydrogen

    ORAL

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    Presenters

    • Cai-Zhuang Wang

      Ames Laboratory, Ames Lab, Iowa State University, Ames Laboratory and Iowa State University

    Authors

    • Cai-Zhuang Wang

      Ames Laboratory, Ames Lab, Iowa State University, Ames Laboratory and Iowa State University

    • Xin Zhao

      Ames Lab, Ames Laboratory, Iowa State University

    • Jun Liu

      Physics, University of Virginia, Physics, Univ of Virginia

    • Yongxin Yao

      Ames Laboratory-U.S. DOE and Department of Physics and Astronomy, Iowa State University, Ames Lab

    • Kai-Ming Ho

      Iowa state university/Ames Laboratory, Ames Laboratory, Ames Lab, Iowa State University, Ames Laboratory and Iowa State University

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  • A full-potential approach to the solution of core states

    ORAL

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    Presenters

    • Yang Wang

      Pittsburgh Supercomput Ctr, Carnegie Mellon University, Pittsburgh Supercomputing Center, Carnegie Mellon University

    Authors

    • Ziyin Liu

      Physics, Carnegie Mellon University

    • Xianglin Liu

      Physics, Carnegie Mellon University, Oak Ridge National Laboratory

    • Yang Wang

      Pittsburgh Supercomput Ctr, Carnegie Mellon University, Pittsburgh Supercomputing Center, Carnegie Mellon University

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  • Understanding excited-states of light-harvesting chromophores with ab initio many-body perturbation theory

    ORAL

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    Presenters

    • Samia Hamed

      Univ of California - Berkeley

    Authors

    • Samia Hamed

      Univ of California - Berkeley

    • Milan Delor

      Univ of California - Berkeley

    • Fabien Bruneval

      Service de Recherches de Métallurgie Physique, CEA, DEN, Université Paris-Saclay

    • Naomi Ginsberg

      Univ of California - Berkeley

    • Jeffrey Neaton

      Molecular Foundry, Lawrence Berkeley National Laboratory; Department of Physics, University of California, Berkeley; Kavli Energy Nanosciences Institute at Berkeley, Physics, University of California, Berkeley; Lawrence Berkeley National Laboratory, Department of Physics, University of California, Univ of California - Berkeley, Lawrence Berkeley Natl Lab, Materials Science Division, Lawrence Berkeley National Laboratory, Molecular Foundry, Lawrence Berkeley National Lab, Physics, University of California, Berkeley, Department of Physics UCB; Molecular Foundry LBNL; Kavli ENSI, Lawrence Berkeley National Laboratory, Department of Physics, Univ of California - Berkeley, Lawrence Berkeley National Lab and University of California - Berkeley

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  • First-principles Studies of Trapping States Associated with Impurities and Native Defects in Halide Scintillator Phosphor Materials and their Impact on Optical and Gamma Ray Detection Properties

    ORAL

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    Presenters

    • Andrew Canning

      Lawrence Berkeley National Labratory, Computational Research Division, Lawrence Berkeley National Laboratory

    Authors

    • Andrew Canning

      Lawrence Berkeley National Labratory, Computational Research Division, Lawrence Berkeley National Laboratory

    • Mauro Del Ben

      Lawrence Berkeley National Labratory, Computational Research Division, Lawrence Berkeley National Laboratory

    • E. Bourret-Courchesne

      Materials Science Division, Lawrence Berkeley National Laboratory, Lawrence Berkeley National Labratory

    • Gregory Bizarri

      Lawrence Berkeley National Labratory

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  • QSGW+G method and its application to FeSb<sub>2</sub>

    ORAL

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    Presenters

    • Yongxin Yao

      Ames Laboratory-U.S. DOE and Department of Physics and Astronomy, Iowa State University, Ames Lab

    Authors

    • Yongxin Yao

      Ames Laboratory-U.S. DOE and Department of Physics and Astronomy, Iowa State University, Ames Lab

    • Sangkook Choi

      Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, Brookhaven National Laboratory

    • Nicola Lanata

      Florida State University, Department of Physics and National High Magnetic Field Laboratory, Florida State University

    • Walber Brito

      CMPMS, Brookhaven national lab, Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory

    • Gabriel Kotliar

      CMPMS, Brookhaven national lab, Department of Physics and Astronomy, Rutgers University, Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08856, USA, Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, Rutgers University, Condensed Matter Physics and Materials Science Department, Brookhaven National Lab, Physics and Astronomy Department, Rutgers University, Physics and Astronomy, rutgers university

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  • Roles of Hydrogen Partial Pressure in Controlled Sulfidation and Nucleation Process of Molybdenum Oxide*

    ORAL

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    Presenters

    • Chunyang Sheng

      Univ of Southern California, Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California, University of Southern California

    Authors

    • Chunyang Sheng

      Univ of Southern California, Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California, University of Southern California

    • Sungwook Hong

      Univ of Southern California, Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California, University of Southern California

    • Aiichiro Nakano

      Univ of Southern California, Physics & Astronomy, University of Southern California, University of Southern California, Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California, Collaboratory of Advanced Computing and Simulations, Univ of Southern California, Physics, University of Southern California

    • Rajiv Kalia

      Univ of Southern California, Physics & Astronomy, University of Southern California, University of Southern California, Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California, Collaboratory of Advanced Computing and Simulations, Univ of Southern California, Collaboratory for Advanced Computing and Simulations, University of Southern California, Physics, University of Southern California

    • Priya Vashishta

      Univ of Southern California, Physics & Astronomy, University of Southern California, University of Southern California, Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California, Collaboratory of Advanced Computing and Simulations, Univ of Southern California, Collaboratory for Advanced Computing and Simulations, University of Southern California, Physics, University of Southern California

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