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The convergence of the ab-initio many-body expansion for the cohesive energy of solid mercury

Beate Paulus·Krzysztof Rosciszewski·Nicola Gaston·Peter Schwerdtfeger·Hermann Stoll
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Abstract

A many-body expansion for mercury clusters of the form E = \sum_{i<j}Δε_{ij} + \sum_{i<j<k}Δε_{ijk} + ... \quad, does not converge smoothly with increasing cluster size towards the solid state. Even for smaller cluster sizes (up to n=6), where van der Waals forces still dominate, one observes bad convergence behaviour. For solid mercury the convergence of the many-body expansion can dramatically be improved by an incremental procedure within an embedded cluster approach. Here one adds the coupled cluster many-body electron correlation contributions of the embedded cluster to the bulk HF energy. In this way we obtain a cohesive energy (not corrected for zero-point vibration) of 0.79 eV in perfect agreement with the experimental value.

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Beate Paulus, Krzysztof Rosciszewski, Nicola Gaston, Peter Schwerdtfeger, Hermann Stoll. 2004-09-15. The convergence of the ab-initio many-body expansion for the cohesive energy of solid mercury. https://doi.org/10.1103/physrevb.70.165106

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