Published July 2017
| 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
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Motta, Mario
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Ceperley, David M.
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Chan, Garnet Kin-Lic
- Gomez, John A.
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Gull, Emanuel
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Guo, Sheng
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Jiménez-Hoyos, Carlos A.
- Nguyen Lan, Tran
- Li, Jia
- Ma, Fengjie
- Millis, Andrew J.
- Prokof'ev, Nikolay V.
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Ray, Ushnish
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Scuseria, Gustavo E.
- Sorella, Sandro
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Stoudenmire, Edwin M.
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Sun, Qiming
- Tupitsyn, Igor S.
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White, Steven R.
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Zgid, Dominika
- Zhang, Shiwei
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
PhysRevX.7.031059.pdf
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Additional details
- Eprint ID
- 77450
- Resolver ID
- CaltechAUTHORS:20170515-110107095
- DMR-1409510
- NSF
- DE-SC0001303
- Department of Energy (DOE)
- DE-SC0008624
- Department of Energy (DOE)
- Simons Foundation
- CHE-1462434
- NSF
- DGE-1450681
- NSF Graduate Research Fellowship
- C-0036
- Robert A. Welch Foundation
- PHY-1314735
- NSF
- DE-SC008696
- Department of Energy (DOE)
- ER 46932
- Department of Energy (DOE)
- DMR-1606348
- NSF
- DMR-130036
- NSF
- ER 16391
- Department of Energy (DOE)
- Created
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2017-05-16Created from EPrint's datestamp field
- Updated
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2021-11-15Created from EPrint's last_modified field