PHYSICAL REVIEW X
We present numerical results for the equation of state of an infinite chain of hydrogen atoms. Avariety 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.
Motta, Mario; Ceperley, David M.; Chan, Garnet Kin-Lic; Gomez, John A.; Gull, Emanuel; Guo, Sheng; Jimenez-Hoyos, Carlos A.; Tran Nguyen Lan; 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; and Zhang, Shiwei, 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 (2017). PHYSICAL REVIEW X, 7(3).