Electric properties of BH, CO and H₂O molecules by density functional response approach

Abstract

In this paper, we present linear and non-linear electric properties of BH, CO and H₂O using a density functional response approach, which is a combination of numerical and analytical technique and is thus a simplification of fully analytic method. In the framework of an analytic response approach using Kohn-Sham (KS) density functional theory, the derivative of the KS operator with respect to external field is evaluated numerically, while the orbital derivatives and the subsequent energy derivatives are obtained fully analytically. The method is tested using three molecules BH, CO and H₂O, which are marked by high degree of electron correlation and for which extensive ab initio benchmark results are available. Further, we have made a study of possible incorporation of non-dynamical electron correlation by studying BH at several inter-nuclear distances.