Matter in Extreme Environments: Theoretical Methods and Applications II

Presentations

• New directions for random search

  Invited

  March 7, 2019, 8:00 AM – March 7, 2019, 8:36 AM

  Presenters

  • Chris Pickard

    • University of Cambridge
    • Department of Materials Science and Metallurgy, University of Cambridge

  Authors

  • Chris Pickard

    • University of Cambridge
    • Department of Materials Science and Metallurgy, University of Cambridge

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• Theoretical Prediction of Superhard Materials with the XtalOpt Evolutionary Algorithm

  ORAL

  March 7, 2019, 8:36 AM – March 7, 2019, 8:48 AM

  Presenters

  • Xiaoyu Wang

    • Department of Chemistry, University at Buffalo, State University of New York

  Authors

  • Xiaoyu Wang

    • Department of Chemistry, University at Buffalo, State University of New York

  • Patrick Avery

    • Department of Chemistry, University at Buffalo, State University of New York

  • Davide Proserpio

    • Università degli Studi di Milano

  • Cormac Toher

    • Department of Mechanical Engineering and Materials Science, Duke University
    • Mechanical Engineering and Materials Science, Duke University
    • Center for Materials Genomics, Duke University
    • Duke University

  • Stefano Curtarolo

    • Materials Science, Electrical Engineering, Physics and Chemistry, Duke University
    • Mechanical Engineering and Materials Science, Duke University
    • Materials Science and Engineering, Center for Materials Genomics, Duke University, Durham, NC
    • Center for Materials Genomics, Duke University
    • Duke University
    • Department of Mechanical Engineering and Materials Science, Duke University
    • Materials Science, Electrical Engineering, Physics and Chemistry, Duke University, Durham, NC, USA

  • Eva Zurek

    • Department of Chemistry, University at Buffalo, State University of New York
    • Department of Chemistry, University at Buffalo
    • Chemistry, University at Buffalo

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• Meta GGA (SCAN) + van der Waals functionals (rvv10) calculation for K-edge X-ray Raman Spectrum of the epsilon and zeta phase of solid oxygen

  ORAL

  March 7, 2019, 8:48 AM – March 7, 2019, 9:00 AM

  Presenters

  • Le Anh

    • Computational Applications Unit, RIKEN, Japan

  Authors

  • Le Anh

    • Computational Applications Unit, RIKEN, Japan

  • Masahiro Wada

    • Graduate school of Material Science, University of Hyogo, Japan

  • Zhi Li

    • Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, China

  • Hiroshi Fukui

    • Graduate school of Material Science, University of Hyogo, Japan

  • Toshiaki Iitaka

    • Computational Applications Unit, RIKEN, Japan

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• Dynamic non-equilibrium chemical bonding pathways under thermomechanical compression

  ORAL

  March 7, 2019, 9:00 AM – March 7, 2019, 9:12 AM

  Presenters

  • Anguang Hu

    • Defence Research and Development Canada

  Authors

  • Anguang Hu

    • Defence Research and Development Canada

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• <i>phq</i>: a Fortran code to compute phonon quasiparticle properties and dispersions

  ORAL

  March 7, 2019, 9:12 AM – March 7, 2019, 9:24 AM

  Presenters

  • Zhen Zhang

    • Department of Applied Physics and Applied Mathematics, Columbia University

  Authors

  • Zhen Zhang

    • Department of Applied Physics and Applied Mathematics, Columbia University

  • Dong-Bo Zhang

    • College of Nuclear Science and Technology, Beijing Normal University
    • Beijing Computational Science Research Center
    • Simulation of Physical Systems Division, Beijing Computational Science Research Center
    • College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875, China

  • Tao Sun

    • Key Laboratory of Computational Geodynamics, , University of Chinese Academy of Sciences, Beijing 100049, China
    • Key Laboratory of Computational Geodynamics, Chinese Academy of Sciences
    • Key Laboratory of Computational Geodynamics, University of Chinese Academy of Sciences, Beijing 100088 China

  • Renata Wentzcovitch

    • Department of Applied Physics and Applied Mathematics, Columbia University in the City of New York
    • Department of Earth and Environmental Sciences, Lamont-Doherty Earth Observatory (LDEO), and Applied Physics and Applied Mathematics (APAM), Columbia University in the City o
    • Department of Applied Physics and Applied Mathematics, Department of Earth and Environmental Sciences, Lamont-Doherty Earth Observatory, Columbia University
    • Columbia University
    • Department of Applied Physics and Applied Mathematics, Columbia University
    • Applied Physics and Applied Mathematics and Department of Earth and Environmental Sciences, Lamont Doherty Earth Observatory, Columbia University
    • Department of Applied Physics and Applied Mathematics, Columbia University in the City of New York, 500 W. 120th St., Mudd 200, MC 4701 New York, NY 10027, USA
    • Department of Applied Physics and Applied Mathematics, Columbia University in the City of New York, 500 W. 120th St., Mudd 200, MC 4701 New York, NY 10027, USA.
    • Department of Applied Physics and Applied Mathematics; Department of Earth and Environmental Sciences and Lamont-Doherty Earth Observatory, Columbia University, 10027, USA

  View abstract →

• Evolutionary optimized PAW (EPAW) data-sets across the periodic table

  ORAL

  March 7, 2019, 9:24 AM – March 7, 2019, 9:36 AM

  Presenters

  • Kanchan Sarkar

    • Department of Earth and Environmental Sciences, Lamont-Doherty Earth Observatory (LDEO), and Applied Physics and Applied Mathematics (APAM), Columbia University in the City o
    • Department of Applied Physics and Applied Mathematics, Columbia University in the City of New York, 500 W. 120th St., Mudd 200, MC 4701 New York, NY 10027, USA

  Authors

  • Kanchan Sarkar

    • Department of Earth and Environmental Sciences, Lamont-Doherty Earth Observatory (LDEO), and Applied Physics and Applied Mathematics (APAM), Columbia University in the City o
    • Department of Applied Physics and Applied Mathematics, Columbia University in the City of New York, 500 W. 120th St., Mudd 200, MC 4701 New York, NY 10027, USA

  • Natalie A Holzwarth

    • Department of Physics, Wake Forest University

  • Renata Wentzcovitch

    • Department of Applied Physics and Applied Mathematics, Columbia University in the City of New York
    • Department of Earth and Environmental Sciences, Lamont-Doherty Earth Observatory (LDEO), and Applied Physics and Applied Mathematics (APAM), Columbia University in the City o
    • Department of Applied Physics and Applied Mathematics, Department of Earth and Environmental Sciences, Lamont-Doherty Earth Observatory, Columbia University
    • Columbia University
    • Department of Applied Physics and Applied Mathematics, Columbia University
    • Applied Physics and Applied Mathematics and Department of Earth and Environmental Sciences, Lamont Doherty Earth Observatory, Columbia University
    • Department of Applied Physics and Applied Mathematics, Columbia University in the City of New York, 500 W. 120th St., Mudd 200, MC 4701 New York, NY 10027, USA
    • Department of Applied Physics and Applied Mathematics, Columbia University in the City of New York, 500 W. 120th St., Mudd 200, MC 4701 New York, NY 10027, USA.
    • Department of Applied Physics and Applied Mathematics; Department of Earth and Environmental Sciences and Lamont-Doherty Earth Observatory, Columbia University, 10027, USA

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• qha: A Python package for quasi-harmonic free energy calculation for multi-configuration system

  ORAL

  March 7, 2019, 9:36 AM – March 7, 2019, 9:48 AM

  Presenters

  • Qi Zhang

    • Department of Applied Physics and Applied Mathematics, Columbia University in the City of New York
    • Department of Applied Physics and Applied Mathematics, Columbia University in the City of New York, 500 W. 120th St., Mudd 200, MC 4701 New York, NY 10027, USA
    • Department of Applied Physics and Applied Mathematics, Columbia University in the City of New York, 500 W. 120th St., Mudd 200, MC 4701 New York, NY 10027, USA.

  Authors

  • Qi Zhang

    • Department of Applied Physics and Applied Mathematics, Columbia University in the City of New York
    • Department of Applied Physics and Applied Mathematics, Columbia University in the City of New York, 500 W. 120th St., Mudd 200, MC 4701 New York, NY 10027, USA
    • Department of Applied Physics and Applied Mathematics, Columbia University in the City of New York, 500 W. 120th St., Mudd 200, MC 4701 New York, NY 10027, USA.

  • Tian Qin

    • Department of Earth Sciences, University of Minnesota

  • Koichiro Umemoto

    • Earth-Life Science Institute, Tokyo Institute of Technology
    • ELSI, Tokyo Institute of Technology

  • Renata Wentzcovitch

    • Department of Applied Physics and Applied Mathematics, Columbia University in the City of New York
    • Department of Earth and Environmental Sciences, Lamont-Doherty Earth Observatory (LDEO), and Applied Physics and Applied Mathematics (APAM), Columbia University in the City o
    • Department of Applied Physics and Applied Mathematics, Department of Earth and Environmental Sciences, Lamont-Doherty Earth Observatory, Columbia University
    • Columbia University
    • Department of Applied Physics and Applied Mathematics, Columbia University
    • Applied Physics and Applied Mathematics and Department of Earth and Environmental Sciences, Lamont Doherty Earth Observatory, Columbia University
    • Department of Applied Physics and Applied Mathematics, Columbia University in the City of New York, 500 W. 120th St., Mudd 200, MC 4701 New York, NY 10027, USA
    • Department of Applied Physics and Applied Mathematics, Columbia University in the City of New York, 500 W. 120th St., Mudd 200, MC 4701 New York, NY 10027, USA.
    • Department of Applied Physics and Applied Mathematics; Department of Earth and Environmental Sciences and Lamont-Doherty Earth Observatory, Columbia University, 10027, USA

  View abstract →

• Intrinsic Lattice anharmonicity and thermal conductivity of PbTe at High Temperature: Breakdown of the Phonon Minimal Mean Free Path Theory

  ORAL

  March 7, 2019, 9:48 AM – March 7, 2019, 10:00 AM

  Presenters

  • Xing-Ju Zhao

    • Beijing Computational Science Research Center
    • Simulation of Physical Systems Division, Beijing Computational Science Research Center

  Authors

  • Xing-Ju Zhao

    • Beijing Computational Science Research Center
    • Simulation of Physical Systems Division, Beijing Computational Science Research Center

  • Dong-Bo Zhang

    • College of Nuclear Science and Technology, Beijing Normal University
    • Beijing Computational Science Research Center
    • Simulation of Physical Systems Division, Beijing Computational Science Research Center
    • College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875, China

  • Yong Lu

    • Beijing Computational Science Research Center
    • Beijing Computational Science Research Center, Beijing 100193, China

  • Tao Sun

    • Key Laboratory of Computational Geodynamics, , University of Chinese Academy of Sciences, Beijing 100049, China
    • Key Laboratory of Computational Geodynamics, Chinese Academy of Sciences
    • Key Laboratory of Computational Geodynamics, University of Chinese Academy of Sciences, Beijing 100088 China

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• Thermodynamics and Thermal Conduction at Extreme Conditions Based on Phonon Quasiparticles

  Invited

  March 7, 2019, 10:00 AM – March 7, 2019, 10:36 AM

  Presenters

  • Dong-Bo Zhang

    • College of Nuclear Science and Technology, Beijing Normal University
    • Beijing Computational Science Research Center
    • Simulation of Physical Systems Division, Beijing Computational Science Research Center
    • College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875, China

  Authors

  • Dong-Bo Zhang

    • College of Nuclear Science and Technology, Beijing Normal University
    • Beijing Computational Science Research Center
    • Simulation of Physical Systems Division, Beijing Computational Science Research Center
    • College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875, China

  View abstract →