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- Title
Current-dependent extension of the Perdew-Burke-Ernzerhof exchange-correlation functional.
- Authors
Maximoff, Sergey N; Ernzerhof, Matthias; Scuseria, Gustavo E
- Abstract
The probability current density is used in addition to the electron density and its gradient as a variable in the construction of an exchange-correlation functional. Starting from the Perdew-Burke-Ernzerhof generalized gradient approximation, we employ exact conditions to build a nonempirical exchange functional. Matching the correlation functional to that for exchange yields a current-dependent approximation for correlation. The resulting functional is given in a simple closed form. Application of this approximation to open shell atoms eliminates the artificial level splitting of formally degenerate states observed with generalized gradient approximations.
- Publication
The Journal of chemical physics, 2004, Vol 120, Issue 5, p2105
- ISSN
0021-9606
- Publication type
Journal Article
- DOI
10.1063/1.1634553