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Aspects of density functional theory in ab initio quantum chemistry: external correlation for free

✍ Scribed by Itai Panas

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 461 KB
Volume: 245
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)01013-y

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✦ Synopsis

The restricted Hartree-Fock method is subject to a first-order perturbation theory regularization of the electron repulsion integrals representation, to mimic the electron-electron correlation hole effect. The efficiency of this regularization is demonstrated for electron affinities and ionization energies of atoms, and on atomization energies of molecules. The accuracy of the method is comparable to that of modem density functional approaches as it provides significant improvement on standard Hartree-Fock results. Conceptual similarities with density functional theory are discussed, as are the implications for ab initio calculations on large systems.

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