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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

  • Author(s): Motta, M
  • Ceperley, DM
  • Chan, GKL
  • Gomez, JA
  • Gull, E
  • Guo, S
  • Jiménez-Hoyos, CA
  • Lan, TN
  • Li, J
  • Ma, F
  • Millis, AJ
  • Prokof’ev, NV
  • Ray, U
  • Scuseria, GE
  • Sorella, S
  • Stoudenmire, EM
  • Sun, Q
  • Tupitsyn, IS
  • White, SR
  • Zgid, D
  • Zhang, S
  • et al.

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.

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