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First-principles modeling of excited-state phenomena in materials VII: Electronic excitations: DFT and Beyond

FOCUS · L43 · ID: 354857

Presentations

  • Transition to metallization in warm dense helium-hydrogen mixtures using stochastic density functional theory

    Invited

    –

    Presenters

    • Eran Rabani

      University of California, Berkeley, Chemistry, University of California, Berkeley, Department of Chemistry, University of California, Berkeley

    Authors

    • Yael Cytter

      The Hebrew University of Jerusalem

    • Eran Rabani

      University of California, Berkeley, Chemistry, University of California, Berkeley, Department of Chemistry, University of California, Berkeley

    • Daniel Neuhauser

      University of California, Los Angeles, Chemistry and Biochemistry, University of California, Los Angeles, Department of Chemistry and Biochemistry, University of California, Los Angeles

    • Martin Preising

      University of Rostock

    • Ronald A. Redmer

      University of Rostock

    • Roi Baer

      The Hebrew University of Jerusalem, Fritz Haber Center of Molecular Dynamics and Institute of Chemistry, The Hebrew University of Jerusalem, The HebrewUniversity of Jerusalem, Institute of Chemistry, The Hebrew University of Jerusalem

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  • MuST: An integrated ab initio framework for the study of disordered structures

    ORAL

    –

    Presenters

    • Yang Wang

      CARNEGIE MELLON UNIVERSITY, Carnegie Mellon Univ, Pittsburgh Supercomput Ctr, Carnegie Mellon University, Pittsburgh Supercomputing Center, Carnegie Mellon University, Pittsburgh Super Computing, Carnegie Mellon Univ

    Authors

    • Yang Wang

      CARNEGIE MELLON UNIVERSITY, Carnegie Mellon Univ, Pittsburgh Supercomput Ctr, Carnegie Mellon University, Pittsburgh Supercomputing Center, Carnegie Mellon University, Pittsburgh Super Computing, Carnegie Mellon Univ

    • Markus Eisenbach

      Oak Ridge National Lab, Oak Ridge National Laboratory

    • Xianglin Liu

      Oak Ridge National Lab, Oak Ridge National Laboratory

    • Khorgolkhuu Odbadrakh

      University of Tennessee Knoxville, University of Tennessee

    • Hanna Terletska

      Middle Tennessee State Univ, Middle Tennessee State University, Department of Physics, Middle Tennessee State University

    • Ka-Ming Tam

      Physics and Astronomy, Louisiana State University, Louisiana State University, Baton Rouge, Department of Physics, Louisiana State University

    • Yi Zhang

      avli Institute for Theoretical Sciences, Beijing 100190, China, University of the Chinese Academy of Sciences, Kavli Institute for Theoretical Sciences, University of Chinese Academy of Sciences

    • liviu chioncel

      Augsburg University, Institute of Physics, University of Augsburg, Chair for Theoretical Physics III, Augsburg University

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  • HJ-Aggregate Theory Applied to Interacting SP<sup>3</sup>-Hybridization Defects in Carbon Nanotubes

    ORAL

    –

    Presenters

    • Braden Weight

      Department of Physics, North Dakota State University

    Authors

    • Braden Weight

      Department of Physics, North Dakota State University

    • Andrew E Sifain

      US Army Research Laboratory

    • Brendan J Gifford

      Center for Nonlinear Studies, Los Alamos National Laboratory

    • Svetlana Kilina

      Department of Chemistry and Biochemistry, North Dakota State University

    • Sergei Tretiak

      Theoretical Division, Los Alamos National Laboratory, Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos National Laboratory

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  • Identifying sources of error in finite temperature calculations for molecules and solids using density matrix quantum Monte Carlo

    ORAL

    –

    Presenters

    • James Shepherd

      Department of Chemistry, University of Iowa, University of Iowa

    Authors

    • Hayley Petras

      Department of Chemistry, University of Iowa

    • Sai Ramadugu

      Department of Chemistry, University of Iowa, University of Iowa

    • James Shepherd

      Department of Chemistry, University of Iowa, University of Iowa

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  • Light driven Non-Thermal Amorphization Mechanism of Phase Change Material

    ORAL

    –

    Presenters

    • Subodh Tiwari

      Univ of Southern California, Collaboratory for Advanced Computing and Simulations, University of Southern California

    Authors

    • Subodh Tiwari

      Univ of Southern California, Collaboratory for Advanced Computing and Simulations, University of Southern California

    • Aiichiro Nakano

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

    • Fuyuki Shimojo

      Department of Physics, Kumamoto University, Kumamoto University

    • Rajiv Kalia

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

    • Paulo Branicio

      Univ of Southern California

    • Priya Vashishta

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

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  • First Principles Simulations of Hg<sub>x</sub>Cd<sub>1-x</sub>(S,Se) Optical Properties

    ORAL

    –

    Presenters

    • Erick Hernandez Alvarez

      University of Illinois at Urbana-Champaign

    Authors

    • Erick Hernandez Alvarez

      University of Illinois at Urbana-Champaign

    • Andrew Michael Smith

      University of Illinois at Urbana-Champaign

    • Andre Schleife

      University of Illinois Urbana-Champaign, Materials Science and Engineering, University of Illinois at Urbana-Champaign, University of Illinois at Urbana-Champaign

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  • DFT: the lore of smoothing and tetrahedra is wrong

    ORAL

    –

    Presenters

    • Jeremy Jorgensen

      Brigham Young Univ - Provo, Department of Physics and Astronomy, Brigham Young University

    Authors

    • Jeremy Jorgensen

      Brigham Young Univ - Provo, Department of Physics and Astronomy, Brigham Young University

    • Gus Hart

      Brigham Young Univ - Provo, Physics and Astronomy, Brigham Young University, Department of Physics and Astronomy, Brigham Young University

    View abstract →