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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;
- 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
- et al.
Published Web Location
https://doi.org/10.1103/physrevx.7.031059Abstract
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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