Physical Review X (Sep 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

  • ,
  • Mario Motta,
  • David M. Ceperley,
  • Garnet Kin-Lic Chan,
  • John A. Gomez,
  • Emanuel Gull,
  • Sheng Guo,
  • Carlos A. Jiménez-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

DOI
https://doi.org/10.1103/PhysRevX.7.031059
Journal volume & issue
Vol. 7, no. 3
p. 031059

Abstract

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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.