title: Efficient self-consistent DFT calculation of nondynamic correlation based on the B05 method.
abstract: Becke's B05 method of describing nondynamic electron correlation in Density Functional Theory is implemented self-consistently with computational efficiency. Important modifications of the method are proposed in order to make the self-consistency feasible. Resolution-of-identity technique is used to reduce dramatically the cost of the required exact-exchange energy density. The method is briefly validated on a variety of properties. It describes accurately for the first time the subtle energetics of the NO dimer, an exemplary system of strong nondynamic correlation. The efficient algorithm for the exact-exchange energy density can be applied to other functionals that use this quantity.
authors.affiliation: Q-Chem Inc., 5001 Baum boulevard, Suite 690, Pittsburgh, PA 15213, USA.
authors.forename: Emil
authors.initials: E
authors.lastname: Proynov
authors.forename: Yihan
authors.initials: Y
authors.lastname: Shao
authors.forename: Jing
authors.initials: J
authors.lastname: Kong