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

Abstract:

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. © 2003 Wiley Periodicals, Inc. Int. J. Quantum Chem. 91.