Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology I

FOCUS · A22

Presentations

  • Full-potential LSMS method for <i>ab initio</i> electronic structure calculations at large scale

    ORAL

    –

    Presenters

    • Yang Wang

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

    Authors

    • Yang Wang

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

    • Xianglin Liu

      Oak Ridge Natioinal Laboratory

    • Markus Eisenbach

      National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge National Laboratory, National Center of Computational Sciences, Oak Ridge National Laboratory, Oak Ridge Natioinal Laboratory

    • George Malcolm Stocks

      Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge Natioinal Laboratory

    View abstract →

  • Application of full-potential LSMS method in high entropy alloys

    ORAL

    –

    Presenters

    • Xianglin Liu

      Oak Ridge National Laboratory

    Authors

    • Xianglin Liu

      Oak Ridge National Laboratory

    • Yang Wang

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

    • Markus Eisenbach

      National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge National Laboratory, National Center of Computational Sciences, Oak Ridge National Laboratory, Oak Ridge Natioinal Laboratory

    • George Malcolm Stocks

      Oak Ridge National Laboratory

    View abstract →

  • Opportunities for exascale in the characterization of uranium materials

    ORAL

    –

    Presenters

    • Ashley Shields

      Oak Ridge National Laboratory

    Authors

    • Ashley Shields

      Oak Ridge National Laboratory

    • Andrew Miskowiec

      Oak Ridge National Laboratory

    • Jennifer Niedziela

      Oak Ridge National Laboratory

    • Marie C Kirkegaard

      Oak Ridge National Laboratory

    • Roger Kapsimalis

      Oak Ridge National Laboratory

    • Brian Anderson

      Oak Ridge National Laboratory

    View abstract →

  • Recent Advances in PARSEC for Performing Large-scale Electronic Structure Calculations in Real Space

    ORAL

    –

    Presenters

    • Kai-Hsin Liou

      University of Texas at Austin

    Authors

    • Kai-Hsin Liou

      University of Texas at Austin

    • James Chelikowsky

      Department of Physics, University of Texas at Austin, University of Texas at Austin

    • Chao Yang

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

    View abstract →

  • Towards Paradigm Shifts in Electronic Structure Calculation for Large Systems: Wavelets, Fragments and Advanced Treatments of Excited States

    Invited

    –

    Presenters

    • Laura Ratcliff

      Imperial College London, Department of Materials, Imperial College London

    Authors

    • Laura Ratcliff

      Imperial College London, Department of Materials, Imperial College London

    • Stephan Mohr

      Barcelona Supercomputing Center

    • Thierry DEUTSCH

      CEA Grenoble

    • Luigi Genovese

      CEA Grenoble, INAC, CEA Grenoble

    View abstract →

  • Attacking the Strong and Weak Scaling Limits in Linear Scaling Hybrid Density Functional Theory

    ORAL

    –

    Presenters

    • Robert Distasio

      Chemistry and Chemical Biology, Cornell University

    Authors

    • Robert Distasio

      Chemistry and Chemical Biology, Cornell University

    • Hsin-Yu Ko

      Princeton University, Chemistry, Princeton University

    • Junteng Jia

      Chemistry and Chemical Biology, Cornell University

    • Biswajit Santra

      Temple University, Physics, Temple University

    • Zachary Sparrow

      Chemistry and Chemical Biology, Cornell University

    • Alvaro Vazquez-Mayagoitia

      Argonne National Lab, Argonne Leadership Computing Facility, Argonne National Laboratory, Argonne National Labs

    • Xifan Wu

      Temple University, Physics, Temple University

    • Roberto Car

      Princeton University, Chemistry, Princeton University

    View abstract →

  • Large-Scale Benchmark of Electronic Structure Solvers with the ELSI Infrastructure

    ORAL

    –

    Presenters

    • Victor Yu

      Department of Mechanical Engineering and Materials Science, Duke University

    Authors

    • Victor Yu

      Department of Mechanical Engineering and Materials Science, Duke University

    • William Dawson

      Center for Computational Science, RIKEN, Japan

    • Alberto Garcia

      Laboratorio de Estructura Electronica de Materiales, Institut de Ciencia de Materials de Barcelona, Spain

    • Ville Havu

      Department of Applied Physics, Aalto University, Finland

    • Ben Hourahine

      Department of Physics, University of Strathclyde, Scotland

    • William P Huhn

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

    • Mathias Jacquelin

      Computational Research Division, Lawrence Berkeley National Laboratory

    • Weile Jia

      Department of Mathematics, University of California, Berkeley

    • Murat Keceli

      Argonne Leadership Computing Facility, 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

      Duke University, Department of Mathematics, Duke University

    • Jose Roman

      Departament de Sistemes Informatics i Computacio, Universitat Politecnica de Valencia, Spain

    • Alvaro Vazquez-Mayagoitia

      Argonne National Lab, Argonne Leadership Computing Facility, Argonne National Laboratory, Argonne National Labs

    • Chao Yang

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

    • Volker Blum

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

    View abstract →

  • Enabling Large-Scale Isobaric-Isothermal Hybrid Density Functional Theory Simulations in the Condensed Phase

    ORAL

    –

    Presenters

    • Hsin-Yu Ko

      Princeton University, Chemistry, Princeton University

    Authors

    • Hsin-Yu Ko

      Princeton University, Chemistry, Princeton University

    • Robert Distasio

      Chemistry and Chemical Biology, Cornell University

    • Biswajit Santra

      Temple University, Physics, Temple University

    • Roberto Car

      Princeton University, Chemistry, Princeton University

    View abstract →

  • NWChemEx: Tackling Chemical, Materials, and Biochemical Challenges in the Exascale Era

    ORAL

    –

    Presenters

    • Wibe A De Jong

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

    Authors

    • Wibe A De Jong

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

    • Kristopher W. Keipert

      Computational Science Division, Argonne National Laboratory

    • Raymond A. Bair

      Computational Science Division, Argonne National Laboratory

    • Ryan Richard

      Ames Laboratory, Iowa State University

    • Jeffrey S. Boschen

      Ames Laboratory, Iowa State University

    • Theresa L. Windus

      Ames Laboratory, Iowa State University

    • Robert J Harrison

      Institute for Advanced Computational Science, State University of New York at Stony Brook, Institute for Advanced Computational Science, Stony Brook University

    • Thomas Dunning

      Northwest Institute for Advanced Computing, Pacific Northwest National Laboratory

    View abstract →

  • Fast Heat-Bath Configuration Interaction

    ORAL

    –

    Presenters

    • Junhao Li

      Cornell University

    Authors

    • Junhao Li

      Cornell University

    • Matthew Otten

      Argonne Natl Lab, Nanoscience and Technology Division, Argonne National Laboratory, Center for Nanoscale Materials, Argonne National Laboratory, Lemont, IL 60439, USA, CNM, Argonne National Lab, Cornell University

    • Adam Holmes

      Cornell University

    • Sandeep Sharma

      Department of Chemistry and Biochemistry, University of Colorado Boulder

    • Cyrus Jehangir Umrigar

      Cornell University

    View abstract →