Generalized-gradient exchange-correlation hole obtained from a correlation factor ansatz.
The Perdew-Burke-Ernzerhof (PBE) approximation to the exchange-correlation energy is employed as reference point for the construction of an angle-averaged exchange-correlation hole. First, we develop a new model for the PBE exchange hole. In contrast to the previous model [Ernzerhof and Perdew, J. Chem. Phys. 109, 3313 (1998)], it contains an atomic exchange hole, similar to the Becke-Roussel model [Becke and Roussel, Phys. Rev. A 39, 3761 (1989)]. A correlation factor, i.e., a function multiplying the exchange hole, is proposed that turns the exchange into an exchange-correlation hole. The correlation factor has a simple form and is determined through a number of known conditions that should be satisfied by a generalized-gradient exchange-correlation hole.
Bahmann
Hilke
H
Institut für Anorganische Chemie, Universität Würzburg, Am Hubland D-97074 Würzburg, Germany. hilke.bahmann@mail.uni-wuerzburg.de
Ernzerhof
Matthias
M