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arXiv · 1606.06868

Lattice energies of molecular solids from the random phase approximation with singles corrections

Jiří Klimeš
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Abstract

We use the random phase approximation (RPA) method with the singles correlation energy contributions to calculate lattice energies of ten molecular solids. While RPA gives too weak binding, underestimating the reference data by $13.7$\% on average, much improved results are obtained when the singles are included at the GW singles excitations (GWSE) level, with average absolute difference to the reference data of only $3.7$\%. Consistently with previous results, we find a very good agreement with the reference data for hydrogen bonded systems, while the binding is too weak for systems where dispersion forces dominate. In fact, the overall accuracy of the RPA+GWSE method is similar to an estimated accuracy of the reference data.

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Jiří Klimeš. 2016-06-22. Lattice energies of molecular solids from the random phase approximation with singles corrections. https://doi.org/10.1063/1.4962188

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