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

被引：207

作者：

Motta, Mario ^{[1
]}

Ceperley, David M. ^{[2
]}

Chan, Garnet Kin-Lic ^{[3
]}

Gomez, John A. ^{[4
]}

Gull, Emanuel ^{[5
]}

Guo, Sheng ^{[3
]}

Jimenez-Hoyos, Carlos A. ^{[3
]}

Tran Nguyen Lan ^{[5
,6
]}

Li, Jia ^{[5
]}

Ma, Fengjie ^{[7
]}

Millis, Andrew J. ^{[8
]}

Prokof'ev, Nikolay V. ^{[9
,10
]}

Ray, Ushnish ^{[3
]}

Scuseria, Gustavo E. ^{[4
,11
]}

Sorella, Sandro ^{[12
,13
]}

Stoudenmire, Edwin M. ^{[14
]}

Sun, Qiming ^{[3
]}

Tupitsyn, Igor S. ^{[9
,10
]}

White, Steven R. ^{[14
]}

Zgid, Dominika ^{[6
]}

Zhang, Shiwei ^{[1
]}

机构：

[1] Coll William & Mary, Dept Phys, Williamsburg, VA 23187 USA

[2] Univ Illinois, Dept Phys, Urbana, IL 61801 USA

[3] CALTECH, Div Chem & Chem Engn, Pasadena, CA 91125 USA

[4] Rice Univ, Dept Chem, POB 1892, Houston, TX 77005 USA

[5] Univ Michigan, Dept Phys, Ann Arbor, MI 48109 USA

[6] Univ Michigan, Dept Chem, Ann Arbor, MI 48109 USA

[7] Beijing Normal Univ, Dept Phys, Beijing 100875, Peoples R China

[8] Columbia Univ, Dept Phys, New York, NY 10027 USA

[9] Univ Massachusetts, Dept Phys, Amherst, MA 01003 USA

[10] Natl Res Ctr, Kurchatov Inst, Moscow 123182, Russia

[11] Rice Univ, Dept Phys & Astron, Houston, TX 77005 USA

[12] Scuola Int Super Studi Avanzati, SISSA, Via Bonomea 265, I-34136 Trieste, Italy

[13] IOM, Democritos Simulat Ctr, CNR, Via Bonomea 265, I-34136 Trieste, Italy

[14] Univ Calif Irvine, Dept Phys & Astron, Irvine, CA 92697 USA

来源：

PHYSICAL REVIEW X | 2017年 / 7卷 / 03期

基金：

美国国家科学基金会;

关键词：

QUANTUM MONTE-CARLO; MATRIX RENORMALIZATION-GROUP; COUPLED-CLUSTER SINGLES; CONFIGURATION-INTERACTION; PERTURBATION-THEORY; CORRELATED CALCULATIONS; GREENS-FUNCTION; WAVE-FUNCTION; GROUND-STATE; BASIS-SET;

D O I：

10.1103/PhysRevX.7.031059

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We present numerical results for the equation of state of an infinite chain of hydrogen atoms. Avariety 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.

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页数：28

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