CaltechAUTHORS
Published July 2017 | Version Submitted + Published
Journal Article Open

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

Creators

  • 1. ROR icon William & Mary
  • 2. ROR icon University of Illinois Urbana-Champaign
  • 3. ROR icon California Institute of Technology
  • 4. ROR icon Rice University
  • 5. ROR icon University of Michigan–Ann Arbor
  • 6. ROR icon Beijing Normal University
  • 7. ROR icon Columbia University
  • 8. ROR icon University of Massachusetts Amherst
  • 9. ROR icon Kurchatov Institute
  • 10. ROR icon International School for Advanced Studies
  • 11. ROR icon Istituto Officina dei Materiali
  • 12. ROR icon University of California, Irvine

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 bond length, with a confidence bound given on all uncertainties.

Additional Information

© 2017 Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI. Received 1 May 2017; revised manuscript received 3 August 2017; published 28 September 2017. We gratefully acknowledge the Simons Foundation for funding. We thank E. Kozik, H. Krakauer, M. van Schilfgaarde, H. Shi, B. Svistunov, and N. Tubman for valuable interactions. Support from National Science Foundation (NSF) (Grant No. DMR-1409510) is acknowledged for method development work at William & Mary. F. M. was also supported by Department of Energy (DOE) (Grant No. DE-SC0001303). The work at the California Institute of Technology was supported by the Department of Energy, through DOE-SC0008624. G. K.-L. C. is a Simons Investigator. The work at Rice University was supported by Grant No. NSF-CHE-1462434. J. A. G. acknowledges support from the National Science Foundation Graduate Research Fellowship Program (DGE-1450681). G. E. S. is a Welch Foundation Chair (C-0036). I. S. T. and N. V. P. acknowledge NSF under Grant No. PHY-1314735. S. S. acknowledges computational resources provided through the High-Performance Computing Infrastructure (HPCI), Advanced Institute for Computational Science (AICS) projects No. hp120174, No. hp140092, No. hp160126, and No. hp170079. S. R. W. and E. M. S. acknowledge support from the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Grant No. DE-SC008696. E. G. was also supported by DOE Grant No. ER 46932, J. L. by NSF DMR 1606348, and computer resources were provided by TG-DMR130036. D. Z. and T. N. L. were also supported from DOE Grant No. ER16391.

Attached Files

Published - PhysRevX.7.031059.pdf

Submitted - 1705.01608.pdf

Files

1705.01608.pdf

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Additional details

Identifiers

Eprint ID
77450
Resolver ID
CaltechAUTHORS:20170515-110107095

Related works

Describes
http://arxiv.org/abs/1705.01608 (URL)

Funding

NSF
DMR-1409510
Department of Energy (DOE)
DE-SC0001303
Department of Energy (DOE)
DE-SC0008624
Simons Foundation
NSF
CHE-1462434
NSF Graduate Research Fellowship
DGE-1450681
Robert A. Welch Foundation
C-0036
NSF
PHY-1314735
Department of Energy (DOE)
DE-SC008696
Department of Energy (DOE)
ER 46932
NSF
DMR-1606348
NSF
DMR-130036
Department of Energy (DOE)
ER 16391

Dates

Created
2017-05-16
Created from EPrint's datestamp field
Updated
2021-11-15
Created from EPrint's last_modified field