화학공학소재연구정보센터
Chemical Physics Letters, Vol.493, No.4-6, 381-385, 2010
Efficient self-consistent DFT calculation of nondynamic correlation based on the B05 method
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. (C) 2010 Elsevier B. V. All rights reserved.