Many-electron energy-density-functional theory: Point transformations and one-electron densities

Eugene S. Kryachko, Eduardo V. Ludea

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30 Citas (Scopus)

Resumen

A novel approach to energy-density-functional theory, based on point transformations in coordinate three-dimensional space, is advanced. These point transformations are discussed in the context of one-electron densities and many-electron wave functions. In particular, the group properties of these transformations are discussed and it is shown by incorporating some of the topological properties of the one-electron density, as discussed by Bader et al., that the n-representability conditions for densities may be reformulated. This is done in this paper for atoms. As a simple application of this method, the local-density approximation is obtained by computing the point transformation for a slowly varying density. Also the relationship between this method and the one based in equidensity orbitals is discussed.

Idioma originalInglés
Páginas (desde-hasta)957-964
Número de páginas8
PublicaciónPhysical Review A
Volumen35
N.º3
DOI
EstadoPublicada - 1987
Publicado de forma externa

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