Regresar

Local‐scaling transformation version of density functional theory

Abstract:

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. Copyright © 1995 John Wiley & Sons, Inc.