Local-scaling density-functional method: Intraorbit and interorbit density optimizations

Abstract:

The recently proposed local-scaling density-functional theory provides us with a practical method for the direct variational determination of the electron density function (r). The structure of orbits, which ensures the one-to-one correspondence between the electron density (r) and the N-electron wave function ({rk}), is studied in detail. For the realization of the local-scaling density-functional calculations, procedures for intraorbit and interorbit optimizations of the electron density function are proposed. These procedures are numerically illustrated for the helium atom in its ground state at the beyond-Hartree-Fock level. © 1991 The American Physical Society.

Año de publicación:

1991

Keywords:

Fuente:

scopus