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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

Motta, Mario
•
Ceperley, David M
•
Chan, Garnet Kin-Lic
altro
Zhang, Shiwei
2017
  • journal article

Periodico
PHYSICAL REVIEW. X
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 bond length, with a confidence bound given on all uncertainties.
DOI
10.1103/PhysRevX.7.031059
WOS
WOS:000411994100001
Archivio
http://hdl.handle.net/20.500.11767/68317
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85030711626
https://journals.aps.org/prx
Diritti
open access
Soggetti
  • Physics and Astronomy...

  • Hydrogen

  • Quantum Monte Carlo

  • Settore FIS/03 - Fisi...

Scopus© citazioni
127
Data di acquisizione
Jun 7, 2022
Vedi dettagli
Web of Science© citazioni
182
Data di acquisizione
Mar 28, 2024
Visualizzazioni
1
Data di acquisizione
Apr 19, 2024
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