Exact Exchange-Correlation Treatment of Dissociatedin Density Functional Theory
- 11 September 2001
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 87 (13) , 133004
- https://doi.org/10.1103/physrevlett.87.133004
Abstract
Whereas the wave function of the dissociated molecule is easily obtained, an exact treatment of this system has not yet been given in density functional theory. We propose an orbital dependent exchange-correlation functional that yields this exact Kohn-Sham solution. This type of functional offers an alternative to local-density and generalized gradient approximations and the prospects are indicated for treating with it some outstanding problems in density functional theory.
Keywords
This publication has 25 references indexed in Scilit:
- Correlation energy functional in the density-matrix functional theoryPhysical Review A, 2001
- Tensor product expansions for correlation in quantum many-body systemsPhysical Review B, 2000
- Constraints upon natural spin orbital functionals imposed by properties of a homogeneous electron gasThe Journal of Chemical Physics, 1999
- Properties of the Goedecker-Umrigar functional for the many-electron problem and its generalizationPhysical Review A, 1999
- Correlation energy density from ab initio first- and second-order density matrices: A benchmark for approximate functionalsThe Journal of Chemical Physics, 1995
- Analysis of correlation in terms of exact local potentials: Applications to two-electron systemsPhysical Review A, 1989
- Evaluation of the second‐order reduced density matrix for correlated electronic wave functionsInternational Journal of Quantum Chemistry, 1982
- Chemical binding in small molecules by the spin-density-functional formalismInternational Journal of Quantum Chemistry, 1975
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965
- Inhomogeneous Electron GasPhysical Review B, 1964