title: Dispersion energy from density-functional theory description of monomers.
abstract: A method is proposed for calculations of dispersion energy at finite intermonomer separations. It uses a generalized Casimir-Polder formula evaluated with dynamic density susceptibilities provided by time-dependent density-functional theory. The method recovers the dispersion energies of He, Ne, and H2O dimers to within 3% or better. Since the computational effort of the new algorithm scales approximately as the third power of system size, the method is much more efficient than standard wave-function methods capable of predicting the dispersion energy at a similarly high level of accuracy.
authors.affiliation: Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716, USA.
authors.forename: Alston J
authors.initials: AJ
authors.lastname: Misquitta
authors.forename: Bogumil
authors.initials: B
authors.lastname: Jeziorski
authors.forename: Krzysztof
authors.initials: K
authors.lastname: Szalewicz