4.7 Article

Communication: Two-component ring-coupled-cluster computation of the correlation energy in the random-phase approximation

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JOURNAL OF CHEMICAL PHYSICS
卷 139, 期 19, 页码 -

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AMER INST PHYSICS
DOI: 10.1063/1.4832738

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  1. Fonds der Chemischen Industrie through a Kekule Mobility Fellowship

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Within the framework of density-functional theory, the correlation energy is computed in the random-phase approximation (RPA) using spinors obtained from a two-component relativistic Kohn-Sham calculation accounting for spin-orbit interactions. Ring-coupled-cluster equations are solved to obtain the two-component RPA correlation energy. Results are presented for the hydrides of the halogens Br, I, and At as well as of the coinage metals Cu, Ag, and Au, based on two-component relativistic exact-decoupling Kohn-Sham calculations. (C) 2013 AIP Publishing LLC.

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