Matter in Extreme Environments: Theoretical Methods and Applications II

FOCUS · R17

Presentations

  • New directions for random search

    Invited

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    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

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    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

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

    ORAL

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    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

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

    ORAL

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    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

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    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

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

    ORAL

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    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

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    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 →