Current-dependent extension of the Perdew-Burke-Ernzerhof exchange-correlation functional.
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.
Maximoff
Sergey N
SN
Department of Chemistry, Rice University, Houston, Texas 77005, USA.
Ernzerhof
Matthias
M
Scuseria
Gustavo E
GE