Realizations of the noninteracting kinetic energy functional enhancement factor through local-scaling transformations: Atoms

Eduardo V. Ludeña, Valentin V. Karasiev, Lorenzo Echevarría

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12 Citas (Scopus)

Resumen

Within the framework of the local-scaling version of density functional theory, we deal with the problem of constructing approximate forms for the noninteracting kinetic energy functional Ts[ρ]. For this purpose, we resort to density-dependent orbitals generated by means of local-scaling transformations. We examine the use of different types of initial orbital sets for the generation of the density-dependent orbitals and, in particular, analyze the realization of the enhancement factor in terms of locally scaled plane waves, orthogonal polynomials (Laguerre), and generalized Slater-type orbitals. Application to the Na and Al atoms shows the feasibility of representing the enhancement factor in closed form, in particular when generalized Slater-type orbitals are used.

Idioma originalInglés
Páginas (desde-hasta)94-104
Número de páginas11
PublicaciónInternational Journal of Quantum Chemistry
Volumen91
N.º2 SPEC
DOI
EstadoPublicada - 15 ene. 2003
Publicado de forma externa

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