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Local‐scaling transformation version of density functional theory
Author(s) -
Ludeña Eduardo V.,
Lópezboada Roberto,
Maldonado Jorge E.,
Valderrama Elmer,
Kryachko Eugene S.,
Koga Toshikatsu,
Hinze Juergen
Publication year - 1995
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.560560413
Subject(s) - scaling , density functional theory , transformation (genetics) , context (archaeology) , kinetic energy , atom (system on chip) , minification , ground state , statistical physics , orbital free density functional theory , time dependent density functional theory , physics , mathematics , quantum mechanics , mathematical optimization , computer science , chemistry , geometry , paleontology , biochemistry , biology , gene , embedded system
The local‐scaling transformation version of density functional theory ( LS‐DFT ) is reviewed. It is shown that in the context of LS‐DFT it is possible to construct N ‐representable energy density functionals and that the theory provides systematic ways for calculating strict upper bounds to the exact energies. The importance of the concept of “orbit” in LS‐DFT is indicated and several approaches leading to intraorbit and interorbit optimization are discussed. Results of the application of these optimization procedures to the determination of upper bounds for the ground‐state energy of the beryllium atom are given. Also, numerical results are reported on the use of local scaling transformations for the direct solution of the Kohn‐Sham equations via the density‐constrained minimization of the kinetic energy of a noninteracting system. © 1995 John Wiley & Sons, Inc.