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

Presentations

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

  Invited

  March 5, 2018, 2:30 PM – March 5, 2018, 3:06 PM

  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

  View abstract →

• Massively Parallel Real-Time TDDFT Simulations of Electronic Excitations in DNA by Energetic Protons

  ORAL

  March 5, 2018, 3:06 PM – March 5, 2018, 3:18 PM

  Presenters

  • Dillon Yost

    • University of North Carolina - Chapel Hill

  Authors

  • Dillon Yost

    • University of North Carolina - Chapel Hill

  • Yosuke Kanai

    • University of North Carolina - Chapel Hill

  View abstract →

• Petascale simulation of electron currents in nanoscale interconnects

  ORAL

  March 5, 2018, 3:18 PM – March 5, 2018, 3:30 PM

  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

  View abstract →

• Improved Molecular Dynamics Calculations using High-Order Forces in Real Space Density Functional Theory

  ORAL

  March 5, 2018, 3:30 PM – March 5, 2018, 3:42 PM

  Presenters

  • Joshua Neitzel

    • University of Texas

  Authors

  • Joshua Neitzel

    • University of Texas

  • Charles Lena

    • University of Texas at Austin
    • University of Texas

  • James Chelikowsky

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

  View abstract →

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

  ORAL

  March 5, 2018, 3:42 PM – March 5, 2018, 3:54 PM

  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

  View abstract →

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

  ORAL

  March 5, 2018, 3:54 PM – March 5, 2018, 4:06 PM

  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 →

• Towards Abinit on ExaScale supercomputers : the challenge for electronic structure physicists.

  ORAL

  March 5, 2018, 4:06 PM – March 5, 2018, 4:18 PM

  Presenters

  • Jordan Bieder

    • CEA DAM DIF

  Authors

  • Jordan Bieder

    • CEA DAM DIF

  • Marc Torrent

    • CEA DAM DIF

  • Yohan Chatelain

    • Universite de Versailles Saint-Quentin en Yvelines

  View abstract →

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

  ORAL

  March 5, 2018, 4:18 PM – March 5, 2018, 4:30 PM

  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

  View abstract →

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

  ORAL

  March 5, 2018, 4:30 PM – March 5, 2018, 4:42 PM

  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

  View abstract →

• Full-potential fully relativistic LSMS Method

  ORAL

  March 5, 2018, 4:42 PM – March 5, 2018, 4:54 PM

  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

  View abstract →

• Opportunities for Simulating Large Systems using Accurate and Efficient Density Functional Theory Calculations

  ORAL

  March 5, 2018, 4:54 PM – March 5, 2018, 5:06 PM

  Presenters

  • Laura Ratcliff

    • Department of Materials, Imperial College London

  Authors

  • Laura Ratcliff

    • Department of Materials, Imperial College London

  • Stephan Mohr

    • Barcelona Supercomputing Center

  • Michel Masella

    • CEA Saclay

  • Luigi Genovese

    • CEA Grenoble
    • INAC - CEA

  View abstract →

• Proper alignment of Fermi Level in a Tri-anionic Molecule

  ORAL

  March 5, 2018, 5:06 PM – March 5, 2018, 5:18 PM

  Presenters

  • Der-you Kao

    • Physics, University of Maryland-Baltimore County

  Authors

  • Der-you Kao

    • Physics, University of Maryland-Baltimore County

  • Shawn Domagal-Goldman

    • NASA/GSFC

  View abstract →

• Rigorous definition of built-in potentials at interfaces

  ORAL

  March 5, 2018, 5:18 PM – March 5, 2018, 5:30 PM

  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 →