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

Motta, Mario; Ceperley, David M.; Chan, Garnet Kin-Lic; Gomez, John A.; Gull, Emanuel; Guo, Sheng Z; 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

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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

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Author(s): Mario Motta , David M. Ceperley , Garnet Kin-Lic Chan , John A. Gomez , Emanuel Gull , Sheng Guo , Carlos Jimenez-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 , Shiwei Zhang

Publication date Created: 2017-05-01

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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.