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
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, a...
| Main Authors: | , , , , , , , , , , , , , , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2017-09-01
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| Series: | Physical Review X |
| Online Access: | http://doi.org/10.1103/PhysRevX.7.031059 |
| _version_ | 1818892310327328768 |
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| author | 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 |
| author_facet | 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 |
| author_sort | Mario Motta |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-19T17:54:40Z |
| format | Article |
| id | doaj.art-9031b80aafb04ce08f0d23d907eb34c7 |
| institution | Directory Open Access Journal |
| issn | 2160-3308 |
| language | English |
| last_indexed | 2024-12-19T17:54:40Z |
| publishDate | 2017-09-01 |
| publisher | American Physical Society |
| record_format | Article |
| series | Physical Review X |
| spelling | doaj.art-9031b80aafb04ce08f0d23d907eb34c72022-12-21T20:11:51ZengAmerican Physical SocietyPhysical Review X2160-33082017-09-017303105910.1103/PhysRevX.7.031059Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body MethodsMario MottaDavid M. CeperleyGarnet Kin-Lic ChanJohn A. GomezEmanuel GullSheng GuoCarlos A. Jiménez-HoyosTran Nguyen LanJia LiFengjie MaAndrew J. MillisNikolay V. Prokof’evUshnish RayGustavo E. ScuseriaSandro SorellaEdwin M. StoudenmireQiming SunIgor S. TupitsynSteven R. WhiteDominika ZgidShiwei ZhangWe 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.http://doi.org/10.1103/PhysRevX.7.031059 |
| spellingShingle | 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 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 Physical Review X |
| title | 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 |
| title_full | 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 |
| title_fullStr | 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 |
| title_full_unstemmed | 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 |
| title_short | 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 |
| title_sort | 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 |
| url | http://doi.org/10.1103/PhysRevX.7.031059 |
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