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

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.
Authors:
;  [1]
  1. Karlsruhe Institute of Technology (KIT), Institute of Physical Chemistry, Theoretical Chemistry Group, KIT Campus South, P. O. Box 6980, 76049 Karlsruhe (Germany)
Publication Date:
OSTI Identifier:
22251381
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 19; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; DECOUPLING; DENSITY FUNCTIONAL METHOD; ELECTRON CORRELATION; HALOGENS; INTERACTIONS; RANDOM PHASE APPROXIMATION; RELATIVISTIC RANGE; SPINORS