Towards the solution of the many-electron problem in real materials: equation of state of the hydrogen chain with state-of-the-art many-body methods

ORAL

Abstract

We present numerical results for the equation of state of an infinite chain of hydrogen atoms. A
variety of modern many-body methods are employed, with exhaustive cross-checks and
validation. Approaches for reaching the continuous space limit and the thermodynamic limit
are investigated, proposed, and tested. The detailed comparisons provide a benchmark for
assessing the current state of the art in many-body computation, and for the development of
new methods. The ground-state energy per atom in the linear chain is accurately determined
versus bondlength, with a confidence bound given on all uncertainties [1].

[1] Mario Motta, David M. Ceperley, Garnet Kin-Lic Chan, John A. Gomez, Emanuel Gull, Sheng Guo, Carlos A. Jiménez-Hoyos, Tran Nguyen Lan, Jia Li, Fengjie Ma, Andrew J. Millis, Nikolay V. Prokof'ev, Ushnish Ray, Gustavo E. Scuseria, Sandro Sorella, Edwin M. Stoudenmire, Qiming Sun, Igor S. Tupitsyn, Steven R. White, Dominika Zgid, and Shiwei Zhang (Simons Collaboration on the Many-Electron Problem) Phys. Rev. X 7, 031059 (2017)

*Work supported by the Simons Foundation.

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Presenters

  • Shiwei Zhang

    • College of William and Mary
    • Physics, The College of William and Mary
    • Department of Physics, The College of William and Mary
    • Department of Physics, College of William and Mary
    • Physics, William & Mary Coll

Authors

  • Mario Motta

    • Division of Chemistry and Chemical Engineering, Caltech

  • David Ceperley

    • Department of Physics, University of Illinois at Urbana-Champaign

  • Garnet Chan

    • Caltech
    • CCE, California Institute of Technology
    • Division of Chemistry and Chemical Engineering, California Institute of Technology
    • Division of Chemistry and Chemical Engineering, Caltech

  • John Gomez

    • Department of Chemistry, Rice University

  • Emanuel Gull

    • Univ of Michigan - Ann Arbor
    • Physics, Univ of Michigan - Ann Arbor
    • Physics, University Of Michigan
    • Univ of Michigan
    • Physics and Astronomy, University of Michigan
    • Physics, Univ of Michigan
    • University of Michigan
    • Department of Physics, University of Michigan
    • Physics, University of Michigan

  • Sheng Guo

    • Division of Chemistry and Chemical Engineering, Caltech

  • Carlos Jiménez-Hoyos

    • Department of Chemistry, Wesleyan University

  • Tran Lan

    • Department of Chemistry, University of Michigan

  • Jia Li

    • Physics, Univ of Michigan
    • Physics, Univ of Michigan - Ann Arbor
    • Department of Physics, University of Michigan

  • Fengjie Ma

    • Department of Physics, Beijing Normal University

  • Andrew Millis

    • Columbia Univ
    • Columbia University
    • Department of Physics, Columbia University and Center for Computational Quantum Physics, The Flatiron Institute
    • Department of Physics, Columbia University; Center for Computational Quantum Physics, The Flatiron Institute
    • Center for Computational Quantum Physics, The Flatiron Institute
    • Center for Computational Quantum Physics, Flatiron Institute
    • Department of Physics, Columbia University
    • Physics, Columbia Univ and Flatiron Institute Center for Computational Quantum Physics

  • Nikolai Prokof'ev

    • University of Massachusetts
    • Department of Physics, University of Massachusetts

  • Ushnish Ray

    • Division of Chemistry and Chemical Engineering, Caltech

  • Gustavo Scuseria

    • Department of Chemistry, Rice University

  • Sandro Sorella

    • SISSA
    • Physics, SISSA
    • SISSA-International School for Advanced Studies

  • Edwin Stoudenmire

    • Center for Computational Quantum Physics, Flatiron Institute
    • University of California - Irvine
    • Department of Physics and Astronomy, University of California at Irvine

  • Qiming Sun

    • Division of Chemistry and Chemical Engineering, Caltech

  • Igor Tupitsyn

    • Department of Physics, University of Massachusetts

  • Steven White

    • Physics, UC,Irvine
    • Physics and Astronomy, University of California, Irvine
    • Department of Physics and Astronomy, University of California, Irvine
    • Univ of California - Irvine
    • Department of Physics and Astronomy, University of California at Irvine

  • Dominika Zgid

    • Univ of Michigan - Ann Arbor
    • Department of Chemistry, University of Michigan

  • Shiwei Zhang

    • College of William and Mary
    • Physics, The College of William and Mary
    • Department of Physics, The College of William and Mary
    • Department of Physics, College of William and Mary
    • Physics, William & Mary Coll