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 (Vol 7, 031059, 2017)

PHYSICAL REVIEW X(2021)

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摘要
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.
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