LINEAR RESPONSE TIME DEPENDENT DENSITYFUNCTIONAL THEORY FOR DISPERSIONCOEFFICIENTS BETWEEN ATOMIC PAIRS

摘要

Dispersion coefficients C6 can be calculated from the dynamic polarizabilities of the interacting monomers at imaginary frequencies. This article describes a linear response time dependent density functional approach that has been recently developed for evaluating these polarizabilities. Using a spherical tensor expansion, both the isotropic and anisotropic components of the C6 coefficient can be obtained for a set of molecular states. Isotropic C6 coefficients for the interactions between a pair of transition metals are presented.