Dispersion energy from density-functional theory description of monomers.
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.
Misquitta
Alston J
AJ
Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716, USA.
Jeziorski
Bogumil
B
Szalewicz
Krzysztof
K