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Realizations of the noninteracting kinetic energy functional enhancement factor through local‐scaling transformations: Atoms
Author(s) -
Ludeña Eduardo V.,
Karasiev Valentin V.,
Echevarría Lorenzo
Publication year - 2002
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10401
Subject(s) - atomic orbital , scaling , laguerre polynomials , kinetic energy , realization (probability) , density functional theory , slater determinant , physics , quantum mechanics , type (biology) , quantum , statistical physics , mathematics , geometry , electron , ecology , statistics , biology
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 T s [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. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003