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.

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; 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. - In: PHYSICAL REVIEW. X. - ISSN 2160-3308. - 7:3(2017), pp. 1-28. [10.1103/PhysRevX.7.031059]

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

Sorella, Sandro
Methodology
;
2017

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.
7
3
1
28
031059
10.1103/PhysRevX.7.031059
https://journals.aps.org/prx
Motta, Mario; Ceperley, David M; Chan, Garnet Kin-Lic; Gomez, John A; Gull, Emanuel; Guo, Sheng; 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
File in questo prodotto:
File Dimensione Formato  
prx_benchmarkH.pdf

accesso aperto

Descrizione: Articolo principale
Tipologia: Versione Editoriale (PDF)
Licenza: Creative commons
Dimensione 1.57 MB
Formato Adobe PDF
1.57 MB Adobe PDF Visualizza/Apri

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/20.500.11767/68317
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 131
  • ???jsp.display-item.citation.isi??? 136
social impact