Exact and approximate forms of the kinetic energy functional T s[ρ] for molecules obtained via local-scaling transformations

Eduardo V. Ludeña, Valentin V. Karasiev, Pedro Nieto

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

14 Citas (Scopus)

Resumen

By means of a constructive procedure based on local-scaling transformations, we have obtained the following exact form for the noninteractive kinetic energy functional of general molecular systems: T s[ρ] = Tw[ρ] + ∑IΩI d3rIρ5/3(r I)[1 + rI · ▽rI 1n λ(r I)]-2/3 × [3 + rI · ▽ rI 1n λ(rI)]2N I(rI) + τNC(rI) + κNI(rI) + κN C(rI)], where λ(r) is the local-scaling transformation function, Tw[ρ] is the von Weiszäcker term and τNI(rI) and κN I(rI) are the radial and angular enhancement factors, respectively, within an atomic domain ΩI. The terms τ NC(rI) and τNC(r I) (where C stands for "complement of I") contain all contributions to the radial and angular enhancement factors within Ω I coming from the "tails" of functions centered on nuclei outside ΩI. Also, in the context of an "atoms-in-a- molecule" approach, we discuss the construction of approximations to the kinetic energy enhancement factors appearing in the previous expression for Ts[ρ].

Idioma originalInglés
Páginas (desde-hasta)395-402
Número de páginas8
PublicaciónTheoretical Chemistry Accounts
Volumen110
N.º6
DOI
EstadoPublicada - dic. 2003
Publicado de forma externa

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