Petascale Science and Beyond: Applications and Opportunities for Materials, Chemical, and Bio Physics III

FOCUS · C34

Presentations

  • Large-scale first principles calculations with leadership class HPC using many-body perturbation theory

    Invited

    –

    Presenters

    • Marco Govoni

      Materials Science Division, Argonne National Laboratory, Institute for Molecular Engineering and Materials Science Division, Argonne National Lab, Argonne National Laboratory; University of Chicago, Insitute for Molecular Engineering and Materials Science Division, Argonne National Lab, Materials Science Division , Argonne National Laboratory, Argonne National Laboratory, Institute for Molecular Engineering, University of Chicago

    Authors

    • Marco Govoni

      Materials Science Division, Argonne National Laboratory, Institute for Molecular Engineering and Materials Science Division, Argonne National Lab, Argonne National Laboratory; University of Chicago, Insitute for Molecular Engineering and Materials Science Division, Argonne National Lab, Materials Science Division , Argonne National Laboratory, Argonne National Laboratory, Institute for Molecular Engineering, University of Chicago

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  • Petascale simulation of electron currents in nanoscale interconnects

    ORAL

    –

    Presenters

    • Lin-Wang Wang

      JCAP, Lawrence Berkeley National Laboratory, Lawrence Berkeley Natl Lab, Lawrence Berkeley National Laboratory, Materials Sciences Division, Lawrence Berkeley National Laboratory

    Authors

    • Lin-Wang Wang

      JCAP, Lawrence Berkeley National Laboratory, Lawrence Berkeley Natl Lab, Lawrence Berkeley National Laboratory, Materials Sciences Division, Lawrence Berkeley National Laboratory

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  • Scaling the Force Calculations of the Real Space Pseudopotential DFT solver PARSEC on Haswell and KNL systems

    ORAL

    –

    Presenters

    • Kevin Gott

      Lawrence Berkeley Natl Lab

    Authors

    • Kevin Gott

      Lawrence Berkeley Natl Lab

    • Charles Lena

      University of Texas at Austin, University of Texas

    • Kai-Hsin Liou

      Univ of Texas, Austin, University of Texas at Austin

    • James Chelikowsky

      Univ of Texas, Austin, The University of Texas at Austin, University of Texas, Austin, University of Texas at Austin, University of Texas

    • Jack Deslippe

      Lawrence Berkeley Natl Lab, Lawrence Berkeley National Laboratory, NERSC, Lawrence Berkeley National Laboratory

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  • A parallel eigensolver: Using spectrum slicing method to solve the KohnSham problem for large systems

    ORAL

    –

    Presenters

    • Kai-Hsin Liou

      Univ of Texas, Austin, University of Texas at Austin

    Authors

    • Kai-Hsin Liou

      Univ of Texas, Austin, University of Texas at Austin

    • Charles Lena

      Univ of Texas, Austin

    • James Chelikowsky

      Univ of Texas, Austin, The University of Texas at Austin, University of Texas, Austin, University of Texas at Austin, University of Texas

    • Yousef Saad

      University of Minnesota

    View abstract →

  • Unified Access To Kohn-Sham DFT Solvers for Different Scales and HPC: The ELSI Project

    ORAL

    –

    Presenters

    • William Huhn

      Department of Mechanical Engineering and Materials Science, Duke University

    Authors

    • William Huhn

      Department of Mechanical Engineering and Materials Science, Duke University

    • Alberto Garcia

      Institut de Ciència de Materials de Barcelona (ICMAB-CSIC)

    • Luigi Genovese

      CEA Grenoble, INAC - CEA

    • Ville Havu

      COMP/Department of Applied Physics, Aalto University

    • Mathias Jacquelin

      Lawrence Berkeley National Laboratory

    • Weile Jia

      Lawrence Berkeley National Laboratory

    • Murat Keceli

      Chemical Sciences and Engineering Division, Argonne National Laboratory

    • Raul Laasner

      Department of Mechanical Engineering and Materials Science, Duke University

    • Yingzhou Li

      Department of Mathematics, Duke University

    • Lin Lin

      Department of Mathematics, University of California Berkeley

    • Jianfeng Lu

      Department of Mathematics, Duke University, Mathematics, Duke University

    • Stephan Mohr

      Barcelona Supercomputing Center

    • Nkwe Monama

      Centre for High Performance Computing, Council for Scientific and Industrial Research

    • Happy Sithole

      Centre for High Performance Computing, Council for Scientific and Industrial Research

    • Alvaro Vazquez-Mayagoitia

      ALCF, Argonne National Laboratory, Argonne Leadership Computing Facility, Argonne National Laboratory

    • Chao Yang

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

    • Haizhao Yang

      Department of Mathematics, National University of Singapore, Mathematics, National University of Singapore

    • Victor Yu

      Department of Mechanical Engineering and Materials Science, Duke University

    • Volker Blum

      Duke University, Department of Mechanical Engineering and Materials Science, Duke University, Mechanical Engineering and Materials Science and Chemistry, Duke University

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  • RMG – An Open Source Electronic Structure Code for Multi-Petaflops Calculations

    ORAL

    –

    Presenters

    • Emil Briggs

      Physics, North Carolina State Univ, North Carolina State Univ

    Authors

    • Emil Briggs

      Physics, North Carolina State Univ, North Carolina State Univ

    • Wenchang Lu

      Department of Physics, North Carolina State Univ, North Carolina State Univ, Department of Physics, North Carolina State University, Physics, North Carolina State Univ

    • Miroslav Hodak

      Physics, North Carolina State Univ

    • Jerry Bernholc

      Department of Physics, North Carolina State Univ, North Carolina State Univ, North Carolina State Univ., Department of Physics, North Carolina State University, Physics, North Carolina State Univ

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  • Full-potential fully relativistic LSMS Method

    ORAL

    –

    Presenters

    • Xianglin Liu

      Physics, Carnegie Mellon University, Oak Ridge National Laboratory

    Authors

    • Xianglin Liu

      Physics, Carnegie Mellon University, Oak Ridge National Laboratory

    • Markus Eisenbach

      Oak Ridge National Laboratory, National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge National Lab, MSTD, Oak Ridge National Lab

    • Yang Wang

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

    • G. Malcolm Stocks

      Materials Science & Technology Division, Oak Ridge National Lab, Oak Ridge National Laboratory

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  • Rigorous definition of built-in potentials at interfaces

    ORAL

    –

    Presenters

    • Duk-Hyun Choe

      Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute

    Authors

    • Duk-Hyun Choe

      Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute

    • Damien West

      Rensselaer Polytechnic Institute, Physics, Rensselaer Polytechnic Institute, Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute

    • Shengbai Zhang

      Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, Rensselaer Polytechnic Institute, Physics, Rensselaer Polytechnic Institute, Department of Physics, Applied Physics and Astronomy, Rensselaer Polytechnic Institute

    View abstract →