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arxiv: 1705.01608 · v2 · pith:MAR7SNAXnew · submitted 2017-05-01 · ⚛️ physics.comp-ph · quant-ph

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

classification ⚛️ physics.comp-ph quant-ph
keywords chainmany-bodymethodsstateequationhydrogenlimitaccurately
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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 bondlength, with a confidence bound given on all uncertainties.

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