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

Journal Article · Thu Nov 21 00:00:00 EST 2013 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4832738· OSTI ID:22251381

Krause, Katharina; Klopper, Wim ^[1]

---

1. Karlsruhe Institute of Technology (KIT), Institute of Physical Chemistry, Theoretical Chemistry Group, KIT Campus South, P. O. Box 6980, 76049 Karlsruhe (Germany)

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.

• OSTI ID: 22251381
• Journal Information: Journal of Chemical Physics, Vol. 139, Issue 19; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

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