Kinetic energy functionals: Exact ones from analytic model wave functions and approximate ones in orbital-free molecular dynamics

Valentin V. Karasiev, Xabier Lopez, Jesus M. Ugalde, Eduardo V. LudeÑa

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

Resumen

We consider the problem of constructing kinetic energy functionals in density functional theory. We first discuss the functional generated through the application of local-scaling transformations to the exact analytic wavefunctions for the Hookean model of 4He (a finite mass three-particle system), and contrast this result with a previous one for He (infinite mass system). It is shown that an exact non-Born-Oppenheimer treatment not only leads to mass-correction terms in the kinetic energy, but to a basically different functional expression. In addition, we report and comment on some recently advanced approximate kinetic energy functionals generated in the context of the constraint-based approach to orbital-free molecular dynamics. The positivity and non-singularity of a new family of kinetic energy functionals specifically designed for orbital-free molecular dynamics is discussed. Finally, we present some conclusions.

Idioma originalInglés
Páginas (desde-hasta)5139-5151
Número de páginas13
PublicaciónInternational Journal of Modern Physics B
Volumen24
N.º25-26
DOI
EstadoPublicada - 20 oct. 2010
Publicado de forma externa

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