Combining density-functional theory and density-matrix-functional theory

Journal Article · Mon Nov 15 00:00:00 EST 2010 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.82.052502· OSTI ID:21528623

Rohr, Daniel R; Pernal, Katarzyna ^[1]; Toulouse, Julien ^[2]

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1. Institute of Physics, Technical University of Lodz, Wolczanska 219, 93-005 Lodz (Poland)
2. Laboratoire de Chimie Theorique, Universite Pierre et Marie Curie and CNRS, 4 place Jussieu, F-75252 Paris (France)

We combine density-functional theory with density-matrix-functional theory to draw the best from both worlds. This is achieved by range separation of the electronic interaction which permits one to rigorously combine a short-range density functional with a long-range density-matrix functional. The short-range density functional is approximated by the short-range version of the Perdew-Burke-Ernzerhof functional (srPBE). The long-range density-matrix functional is approximated by the long-range version of the Buijse-Baerends functional (lrBB). The obtained srPBE+lrBB method accurately describes both the static and dynamic electron correlation at a computational cost similar to that of standard density-functional approximations. This is shown for the dissociation curves of the H{sub 2}, LiH, BH, and HF molecules.

• OSTI ID: 21528623
• Journal Information: Physical Review. A, Vol. 82, Issue 5; Other Information: DOI: 10.1103/PhysRevA.82.052502; (c) 2010 The American Physical Society; ISSN 1050-2947
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
APPROXIMATIONS
DENSITY FUNCTIONAL METHOD
DENSITY MATRIX
DISSOCIATION
ELECTRON CORRELATION
HYDROFLUORIC ACID
HYDROGEN
LITHIUM HYDRIDES
ALKALI METAL COMPOUNDS
CALCULATION METHODS
CORRELATIONS
ELEMENTS
FLUORINE COMPOUNDS
HALOGEN COMPOUNDS
HYDRIDES
HYDROGEN COMPOUNDS
INORGANIC ACIDS
INORGANIC COMPOUNDS
LITHIUM COMPOUNDS
MATRICES
NONMETALS
VARIATIONAL METHODS