Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 5, Issue 22, Pages 5010-5014Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/b310529f
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Starting with an analytic representation of the electron density from a Hylleraas wavefunction we have obtained an analytic representation of the exchange - correlation potential of the helium atom. This, essentially exact, exchange - correlation potential has been employed to test a recently developed approach, named DFT-SAPT, which combines symmetry-adapted perturbation theory of intermolecular interaction energies with a density functional theory description of the interacting monomers. In DFT-SAPT all of the second-order contributions including the exchange corrections are determined from coupled-perturbed density functional theory. Comparison of the results for the helium dimer to previous high-quality supermolecular and intermolecular perturbation theory results demonstrates the success of the new approach.
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