Skip navigation. — ictp home > Publications > ICTP Preprints ArchivePrint this page

Preprints Archive: Abstract of IC2010071 (2010)

(list or search the preprints archive)

One-body potential theory of molecules and solids modified semiempirically for electron correlation

by N.H. March

Document info: Pages 7, Figures 0.

The study of Cordero, March and Alonso (CMA) for four spherical atoms, $Be, Ne, Mg$ and $Ar$, semiempirically fine-tunes the Hartree-Fock (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.

© 2017 ICTP Publications
xhtml css disclaimer
You are: Visitor