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Atomic kinetic‐ and exchange‐energy functionals by means of local‐scaling transformations
Author(s) -
LópezBoada R.,
Karasiev V.,
Ludeña E. V.,
Colle R.
Publication year - 1998
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/(sici)1097-461x(1998)69:4<503::aid-qua7>3.0.co;2-z
Subject(s) - kinetic energy , scaling , density functional theory , atomic orbital , hybrid functional , context (archaeology) , energy functional , orbital free density functional theory , energy minimization , minification , yield (engineering) , linear scale , chemistry , transformation (genetics) , computational chemistry , statistical physics , physics , quantum mechanics , thermodynamics , mathematics , electron , mathematical optimization , geometry , paleontology , biochemistry , gene , geodesy , biology , geography
Using several types of simple generating orbitals, explicit expressions for the kinetic‐energy functional T s [ρ] and the exchange functional E x [ρ] were generated in the context of the local‐scaling transformation version of density functional theory. The variational parameters in these orbitals were optimized by a minimization of either the kinetic‐energy functional (Kohn–Sham procedure) or the total‐energy functional (Hartree–Fock procedure) corresponding to a single Slater determinant. The results obtained for several atoms show that the present kinetic‐energy functionals yield values whose percent error is at least an order of magnitude smaller than that of the best available functionals. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 503–512, 1998