Computational Physics at the Petascale and Beyond III

Presentations

• New implementations for large scale DFT and GW calculations with numeric atom-centered orbital basis functions on many-core architectures

  ORAL

  March 13, 2017, 2:30 PM – March 13, 2017, 2:42 PM

  Authors

  • Alvaro Vazquez Mayagoitia

    • Argonne National Laboratory
    • Argonne Leadership Computing Facility

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• A Unified Software Interface to Solve or Circumvent the Kohn-Sham Eigenvalue Problem: ELSI

  ORAL

  March 13, 2017, 2:42 PM – March 13, 2017, 2:54 PM

  Authors

  • Victor Yu

    • MEMS Dept., Duke Univ.

  • William Huhn

    • MEMS Dept., Duke Univ.

  • Bj\"{o}rn Lange

    • MEMS Dept., Duke Univ.

  • Volker Blum

    • MEMS Dept., Duke Univ.

  • Fabiano Corsetti

    • Dept. of Materials, Imperial College London

  • Lin Lin

    • Dept. of Mathematics, UC Berkeley

  • Jianfeng Lu

    • Dept. of Mathematics, Duke Univ.

  • Alvaro Vazquez-Mayagoita

    • Argonne National Laboratory

  • Chao Yang

    • Lawrence Berkeley National Laboratory

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• Advances in Real Space Methods to Solve the Kohn-Sham Equation

  ORAL

  March 13, 2017, 2:54 PM – March 13, 2017, 3:06 PM

  Authors

  • Chalres Lena

    • The University of Texas at Austin

  • James R. Chelikowsky

    • University of Texas at Austin
    • The University of Texas at Austin

  • Ariel Biller

    • Weizmann Institute of Science

  • Leeor Kronik

    • Weizmann Institute of Science, Rehovoth
    • Weizmann Institute of Science
    • Weizmann Institute of Science, Israel

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• Accelerating large scale Kohn-Sham density functional theory calculations with semi-local functionals and hybrid functionals

  COFFEE_KLATCH · Invited

  March 13, 2017, 3:06 PM – March 13, 2017, 3:42 PM

  Authors

  • Lin Lin

    • University of California, Berkeley

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

  ORAL

  March 13, 2017, 3:42 PM – March 13, 2017, 3:54 PM

  Authors

  • Emil Briggs

    • North Carolina State Univ

  • Wenchang Lu

    • North Carolina State University
    • North Carolina State Univ

  • Miroslav Hodak

    • North Carolina State Univ

  • Jerzy Bernholc

    • North Carolina State University
    • North Carolina State Univ

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• GPU-Accelerated Large-Scale Electronic Structure Theory on Titan with a First-Principles All-Electron Code

  ORAL

  March 13, 2017, 3:54 PM – March 13, 2017, 4:06 PM

  Authors

  • William Paul Huhn

    • MEMS Department, Duke University
    • Duke University

  • Bj\"{o}rn Lange

    • MEMS Department, Duke University

  • Victor Yu

    • MEMS Department, Duke University

  • Volker Blum

    • MEMS Department, Duke University
    • Duke University

  • Seyong Lee

    • Computer Science and Math Division, Oak Ridge National Laboratory

  • Mina Yoon

    • Oak Ridge National Laboratory
    • Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States
    • Center for Nanophase Materials Sciences, Oak Ridge National Laboratory

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• GPU Acceleration of the Locally Selfconsistent Multiple Scattering Code for First Principles Calculation of the Ground State and Statistical Physics of Materials

  ORAL

  March 13, 2017, 4:06 PM – March 13, 2017, 4:18 PM

  Authors

  • Markus Eisenbach

    • Oak Ridge National Lab
    • Oak Ridge National Laboratory
    • Center for computational sciences, Oak Ridge National Laboratory

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• Performance optimization of Qbox and WEST on Intel Knights Landing

  ORAL

  March 13, 2017, 4:18 PM – March 13, 2017, 4:30 PM

  Authors

  • Huihuo Zheng

    • Argonne National Laboratory

  • Christopher Knight

    • Argonne National Laboratory

  • Giulia Galli

    • Univ of Chicago and Argonne National Laboratory
    • Univ of Chicago
    • University of Chicago; Argonne National Laboratory
    • Institute for Molecular Engineering, University of Chicago; Argonne National Laboratory
    • Institute for Molecular Engineering, University of Chicago and Materials Science Division, Argonne Natl Lab
    • Institute for Molecular Engineering, University of Chicago; Materials Science Division, Argonne National Laboratory
    • Institute for Molecular Engineering, University of Chicago, Chicago, IL 60637 and Materials Science Division, Argonne National Laboratory, Lemont, IL
    • Institute for Molecular Engineering, University of Chicago and Argonne Natl Lab
    • University of Chicago, Chicago, IL 60637, USA
    • The University of Chicago, Institute for Molecular Engineering and Argonne National Laboratory
    • Argonne National Laboratory and University of Chicago
    • Institute for Molecular Engineering, University of Chicago and Materials Science Division, Argonne National Laboratory
    • University of Chicago
    • The University of Chicago
    • University of Chicago and Argonne National Laboratory

  • Marco Govoni

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

  • Francois Gygi

    • Department of Computer Science, University of California Davis, Davis, CA 95616
    • University of California, Davis, CA 95616, USA
    • University of California, Davis
    • University of California Davis

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• Enabling Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics in Large-Scale Condensed-Phase Systems

  ORAL

  March 13, 2017, 4:30 PM – March 13, 2017, 4:42 PM

  Authors

  • Junteng Jia

    • Cornell University

  • Alvaro Vazquez Mayagoitia

    • Argonne National Laboratory
    • Argonne Leadership Computing Facility

  • Robert DiStasio Jr.

    • Cornell Univ
    • Cornell University
    • Department of Chemistry and Chemical Biology, Cornell University

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• Large scale electronic structure calculations of nanosystems on supercomputers

  ORAL

  March 13, 2017, 4:42 PM – March 13, 2017, 4:54 PM

  Authors

  • Lin-Wang Wang

    • Lawrence Berkeley National Laboratory
    • Lawrence Berkeley Natl Lab

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• Zirconia and its allotropes; A Quantum Monte Carlo study.

  ORAL

  March 13, 2017, 4:54 PM – March 13, 2017, 5:06 PM

  Authors

  • Andrea Jokisaari

    • Northwestern University

  • Anouar Benali

    • Argonne National Laboratory
    • Argonne Natl Lab

  • Hyeondeok Shin

    • Argonne National Laboratory
    • Argonne Natl Lab

  • Ye Luo

    • Argonne National Laboratory

  • Alejandro Lopez Bezanilla

    • Argonne National Laboratory

  • Laura Ratcliff

    • Argonne National Laboratory

  • Peter Littlewood

    • The University of Chicago
    • Argonne National Laboratory
    • Univ of Chicago

  • Olle Heinonen

    • Argonne National Laboratory
    • Argonne Natl Lab

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• Massively Parallel Spectrum Slicing Eigensolver for Ab Initio Calculations

  ORAL

  March 13, 2017, 5:06 PM – March 13, 2017, 5:18 PM

  Authors

  • Murat Keceli

    • Argonne National Laboratory, USA

  • Hong Zhang

    • Argonne National Laboratory, USA

  • Fabiano Corsetti

    • Imperial College, UK
    • Departments of Materials and Physics, Imperial College London

  • Carmen Campos

    • Universitat Politecnica de Valencia, Spain

  • Jose Roman

    • Universitat Politecnica de Valencia, Spain

  • Alvaro Vazquez- Mayagoitia

    • Argonne National Laboratories
    • Argonne National Laboratory, USA

  • Peter Zapol

    • Argonne Natl Lab
    • Argonne National Laboratory, USA

  • Albert Wagner

    • Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne IL 60439
    • Argonne National Laboratory, USA

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• SNAP: Automated Generation of High-Accuracy Interatomic Potentials using Quantum Data

  ORAL

  March 13, 2017, 5:18 PM – March 13, 2017, 5:30 PM

  Authors

  • Aidan Thompson

    • Sandia National Labs
    • Sandia Natl Labs

  • Mitchell Wood

    • Sandia National Labs
    • Sandia National Laboratories
    • Sandia Natl Labs

  • Simon Phillpot

    • U. of Florida

  View abstract →