Density matrix force-balance equation applied to He, Be, and Ne atoms and to almost-spherical methane-like moleculesDensity matrix force-balance equation applied to He, Be, and Ne atoms and to almost-spherical methane-like molecules
Faculty of Sciences. Physics

Department of Physics

article

2004New York, N.Y., 2004

Mathematics

Physics

Chemistry

International journal of quantum chemistry. - New York, N.Y.

100(2004):2, p. 155-165

0020-7608

000224074800011

E

English (eng)

University of Antwerp

Holas and March (Phys Rev A 1995, 51, 2040) expressed the force -delV(xc)(r) associated with the exchange correlation potential V-xc(r) of density functional theory in terms of low-order density matrices. Their result utilizes a many-electron force balance equation for -delV(xc)(r), where V-ext(r) denotes the external potential. Here, insight is sought into this force-balance equation by using both Hartree-Fock results and correlated electron calculations. Examples of two-electron systems, including the exactly solvable model Hookean atom, are first set out, followed by treatments of the Be and Ne atoms. As a final, molecular, example, methane-like systems are also more briefly studied, but now restricted solely to the Hartree-Fock level of approximation. (C) 2003 Wiley Periodicals, Inc.

https://repository.uantwerpen.be/docman/iruaauth/6f6afa/5568306.pdf

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