Publication
Title
One-body potential theory of molecules and solids modified semiempirically for electron correlation
Author
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.
Language
English
Source (journal)
Physics letters: A. - Amsterdam, 1967, currens
Publication
Amsterdam : 2010
ISSN
0375-9601
Volume/pages
374:46(2010), p. 4724-4726
ISI
000283703800017
Full text (Publishers DOI)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 04.02.2011
Last edited 25.05.2017
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