Browsing by Author "Ceperley, David M."

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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
    (American Physical Society, 2017) 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
    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.