화학공학소재연구정보센터
Chemical Physics Letters, Vol.367, No.5-6, 778-784, 2003
Intermolecular dispersion energies from time-dependent density functional theory
Non-expanded dispersion energies are calculated from time-dependent coupled-perturbed density functional theory (DFT) employing various non-hybrid and hybrid exchange-correlation potentials and suitable adiabatic local density approximations for the exchange-correlation kernel. Considering the dimer systems He-2, Ne-2, Ar-2, NeAr, NeHF, ArHF, (H-2)(2), (HF)(2), and (H2O)(2) it is shown that the effects of intramonomer electron correlation on the dispersion energy are accurately reproduced with the PBE0AC exchange-correlation potential. In contrast, the uncoupled sum-over-states approximation yields inacceptable errors. These are mainly due to neglect of the Coulomb and exchange-correlation kernels and therefore, not substantially improved through an asymptotic correction of the exchange-correlation potential. (C) 2002 Elsevier Science B.V. All rights reserved.