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Title: 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

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.
Authors:
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Publication Date:
Grant/Contract Number:
SC0001303; DOE-SC0008624; ER 46932; ER16391; SC008696; PHY-1314735; hp120174; hp140092; hp160126; hp170079
Type:
Published Article
Journal Name:
Physical Review. X
Additional Journal Information:
Journal Volume: 7; Journal Issue: 3; Journal ID: ISSN 2160-3308
Publisher:
American Physical Society
Research Org:
College of William and Mary, Williamsburg, VA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Contributing Orgs:
Simons Collaboration on the Many-Electron Problem
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
OSTI Identifier:
1395398
Alternate Identifier(s):
OSTI ID: 1426200

Motta, Mario, Ceperley, David M., Chan, Garnet Kin-Lic, Gomez, John A., Gull, Emanuel, Guo, Sheng, Jiménez-Hoyos, Carlos A., Lan, Tran Nguyen, Li, Jia, Ma, Fengjie, Millis, Andrew J., Prokof’ev, Nikolay V., Ray, Ushnish, Scuseria, Gustavo E., Sorella, Sandro, Stoudenmire, Edwin M., Sun, Qiming, Tupitsyn, Igor S., White, Steven R., Zgid, Dominika, and Zhang, Shiwei. 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. United States: N. p., Web. doi:10.1103/PhysRevX.7.031059.
Motta, Mario, Ceperley, David M., Chan, Garnet Kin-Lic, Gomez, John A., Gull, Emanuel, Guo, Sheng, Jiménez-Hoyos, Carlos A., Lan, Tran Nguyen, Li, Jia, Ma, Fengjie, Millis, Andrew J., Prokof’ev, Nikolay V., Ray, Ushnish, Scuseria, Gustavo E., Sorella, Sandro, Stoudenmire, Edwin M., Sun, Qiming, Tupitsyn, Igor S., White, Steven R., Zgid, Dominika, & Zhang, Shiwei. 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. United States. doi:10.1103/PhysRevX.7.031059.
Motta, Mario, Ceperley, David M., Chan, Garnet Kin-Lic, Gomez, John A., Gull, Emanuel, Guo, Sheng, Jiménez-Hoyos, Carlos A., Lan, Tran Nguyen, Li, Jia, Ma, Fengjie, Millis, Andrew J., Prokof’ev, Nikolay V., Ray, Ushnish, Scuseria, Gustavo E., Sorella, Sandro, Stoudenmire, Edwin M., Sun, Qiming, Tupitsyn, Igor S., White, Steven R., Zgid, Dominika, and Zhang, Shiwei. 2017. "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". United States. doi:10.1103/PhysRevX.7.031059.
@article{osti_1395398,
title = {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},
author = {Motta, Mario and Ceperley, David M. and Chan, Garnet Kin-Lic and Gomez, John A. and Gull, Emanuel and Guo, Sheng and Jiménez-Hoyos, Carlos A. and Lan, Tran Nguyen and Li, Jia and Ma, Fengjie and Millis, Andrew J. and Prokof’ev, Nikolay V. and Ray, Ushnish and Scuseria, Gustavo E. and Sorella, Sandro and Stoudenmire, Edwin M. and Sun, Qiming and Tupitsyn, Igor S. and White, Steven R. and Zgid, Dominika and Zhang, Shiwei},
abstractNote = {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.},
doi = {10.1103/PhysRevX.7.031059},
journal = {Physical Review. X},
number = 3,
volume = 7,
place = {United States},
year = {2017},
month = {9}
}