Electronic Structure Methods

Presentations

• Geometrical Observables of the Electronic Ground State

  ORAL

  March 7, 2018, 11:15 AM – March 7, 2018, 11:27 AM

  Presenters

  • Raffaele Resta

    • DEMOCRITOS, IOM-CNR
    • Univ of Trieste - Trieste

  Authors

  • Raffaele Resta

    • DEMOCRITOS, IOM-CNR
    • Univ of Trieste - Trieste

  • Antimo Marrazzo

    • THEOS, EPFL

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• Compressed Modes for Topological Insulators using Eigenspace Projection

  ORAL

  March 7, 2018, 11:27 AM – March 7, 2018, 11:39 AM

  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

  March 7, 2018, 11:39 AM – March 7, 2018, 11:51 AM

  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

  March 7, 2018, 11:51 AM – March 7, 2018, 12:03 PM

  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

  March 7, 2018, 12:03 PM – March 7, 2018, 12:15 PM

  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

  March 7, 2018, 12:15 PM – March 7, 2018, 12:27 PM

  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

  March 7, 2018, 12:27 PM – March 7, 2018, 12:39 PM

  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

  March 7, 2018, 12:39 PM – March 7, 2018, 12:51 PM

  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

  March 7, 2018, 12:51 PM – March 7, 2018, 1:03 PM

  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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• All-electron explicitly correlated calculations of S- and P-states of beryllium atom

  ORAL

  March 7, 2018, 1:03 PM – March 7, 2018, 1:15 PM

  Presenters

  • Sergiy Bubin

    • Department of Physics, Nazarbayev University

  Authors

  • Sergiy Bubin

    • Department of Physics, Nazarbayev University

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

  ORAL

  March 7, 2018, 1:15 PM – March 7, 2018, 1:27 PM

  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

  March 7, 2018, 1:27 PM – March 7, 2018, 1:39 PM

  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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• GW Computations via GPU-GPU Message Passing: A path to High-throughput

  ORAL

  March 7, 2018, 1:39 PM – March 7, 2018, 1:51 PM

  Presenters

  • Nicholas Thompson

    • Mathematics, Idaho State University

  Authors

  • Nicholas Thompson

    • Mathematics, Idaho State University

  • Jie Zhang

    • Physics and Astronomy, Rice Univ
    • Rice Univ

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• QSGW+G method and its application to FeSb₂

  ORAL

  March 7, 2018, 1:51 PM – March 7, 2018, 2:03 PM

  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

  March 7, 2018, 2:03 PM – March 7, 2018, 2:15 PM

  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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