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.

SUBMITTER: Proynov E 

PROVIDER: S-EPMC2902888 | biostudies-literature | 2010 Jun

REPOSITORIES: biostudies-literature