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

Presentations

• Performance of Open-Source Real-Space Multigrid DFT Code on Pre-Exascale Architecture

  ORAL

  March 4, 2019, 8:00 AM – March 4, 2019, 8:12 AM

  Presenters

  • Emil Briggs

    • North Carolina State University

  Authors

  • Emil Briggs

    • North Carolina State University

  • Wenchang Lu

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

  • Jerry Bernholc

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

  View abstract →

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

  ORAL

  March 4, 2019, 8:12 AM – March 4, 2019, 8:24 AM

  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

  March 4, 2019, 8:24 AM – March 4, 2019, 8:36 AM

  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

  March 4, 2019, 8:36 AM – March 4, 2019, 8:48 AM

  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 →

• Moving the Effective Fragment Molecular Orbital method towards exascale

  ORAL

  March 4, 2019, 8:48 AM – March 4, 2019, 9:00 AM

  Presenters

  • Anastasia Gunina

    • Ames Laboratory

  Authors

  • Anastasia Gunina

    • Ames Laboratory

  • Mark S Gordon

    • Chemistry, Iowa State University

  View abstract →

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

  ORAL

  March 4, 2019, 9:00 AM – March 4, 2019, 9:12 AM

  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

  March 4, 2019, 9:12 AM – March 4, 2019, 9:48 AM

  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 →

• Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers

  ORAL

  March 4, 2019, 9:48 AM – March 4, 2019, 10:00 AM

  Presenters

  • Thierry DEUTSCH

    • CEA Grenoble

  Authors

  • Thierry DEUTSCH

    • CEA Grenoble

  • Luigi Genovese

    • CEA Grenoble
    • INAC, CEA Grenoble

  • Laura Ratcliff

    • Imperial College London
    • Department of Materials, Imperial College London

  View abstract →

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

  ORAL

  March 4, 2019, 10:00 AM – March 4, 2019, 10:12 AM

  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

  March 4, 2019, 10:12 AM – March 4, 2019, 10:24 AM

  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

  March 4, 2019, 10:24 AM – March 4, 2019, 10:36 AM

  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

  March 4, 2019, 10:36 AM – March 4, 2019, 10:48 AM

  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

  March 4, 2019, 10:48 AM – March 4, 2019, 11:00 AM

  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 →