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J Chem Phys. 2004 Feb 1;120(5):2105-9.

Current-dependent extension of the Perdew-Burke-Ernzerhof exchange-correlation functional.

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  • 1Department of Chemistry, Rice University, Houston, Texas 77005, USA.

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.

Copyright 2004 American Institute of Physics

PMID:
15268348
[PubMed]
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