Accession Number : AD0623579

Title :   APPLICATION OF A SELF-CONSISTENT SHCEME INCLUDING EXCHANGE AND CORRELATION EFFECTS TO ATOMS.

Descriptive Note : Technical rept.,

Corporate Author : CALIFORNIA UNIV SAN DIEGO LA JOLLA

Personal Author(s) : Tong,B. Y. ; Sham,L. J.

Report Date : 27 OCT 1965

Pagination or Media Count : 21

Abstract : Self-consistent schemes including approximations to exchange and correlation proposed by Kohn and Sham are applied to computing atomic energies and densities. These quantities, with and without the correlation correction, are obtained and compared with the results of calculations using the Slater exchange hole or the Hartree-Fock method and with experimental values. The present method, without correlation, gives slightly better results for energies and substantially better results for densities than Slater's method. This was anticipated in the general theory. The correlation corrections of the present scheme are not very good, presumably due to the fact that the electronic density in atoms has too rapid a spatial variation. (Author)

Descriptors :   (*ATOMIC PROPERTIES, FIELD THEORY), ATOMIC ENERGY LEVELS, ATOMIC ORBITALS, DENSITY, ELECTROSTATICS, IONIZATION POTENTIALS, MAGNETIC PROPERTIES

Distribution Statement : APPROVED FOR PUBLIC RELEASE