Theory and Applications of Molecular Dynamics and Density Functional TheoryNo Access

KINETIC ENERGY FUNCTIONALS: EXACT ONES FROM ANALYTIC MODEL WAVE FUNCTIONS AND APPROXIMATE ONES IN ORBITAL-FREE MOLECULAR DYNAMICS

VALENTIN V. KARASIEV

Centro de Química, Instituto Venezolano de Investigaciones Científicas, IVIC, Apartado 21827, Caracas 1020-A, Venezuela

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XABIER LOPEZ

Kimika Fakultatea, Euskal Herriko Unibertsitatea, Posta Kutxa 1072, 20080 Donostia, Euskadi, Spain

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JESUS M. UGALDE

Kimika Fakultatea, Euskal Herriko Unibertsitatea, Posta Kutxa 1072, 20080 Donostia, Euskadi, Spain

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, and

EDUARDO V. LUDEÑA

Centro de Química, Instituto Venezolano de Investigaciones Científicas, IVIC, Apartado 21827, Caracas 1020-A, Venezuela

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https://doi.org/10.1142/S0217979210057274Cited by:0 (Source: Crossref)

Abstract

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.

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