Title
One-body potential theory of molecules and solids modified semiempirically for electron correlation One-body potential theory of molecules and solids modified semiempirically for electron correlation
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Amsterdam ,
Subject
Physics
Source (journal)
Physics letters: A. - Amsterdam, 1967, currens
Volume/pages
374(2010) :46 , p. 4724-4726
ISSN
0375-9601
ISI
000283703800017
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The study of Cordero, March and Alonso (CMA) for four spherical atoms, Be, Ne, Mg and Ar, semiempirically fine-tunes the HartreeFock (HF) ground-state electron density by inserting the experimentally determined ionization potentials. The present Letter, first of all, relates this approach to the very recent work of Bartlett towards an exact correlated orbital theory for electrons. Both methods relax the requirement of standard DFT that a one-body potential shall generate the exact ground-state density, though both work with high quality approximations. Unlike DFT, the CMA theory uses a modified HF non-local potential. It is finally stressed that this potential generates also an idempotent Dirac density matrix. The CMA approach is thereby demonstrated to relate, albeit approximately, to the DFT exchange-correlation potential.
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