APPLICATION OF A SELF-CONSISTENT SHCEME INCLUDING EXCHANGE AND CORRELATION EFFECTS TO ATOMS.
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)
Document Details
- Document Type
- Technical Report
- Publication Date
- Oct 27, 1965
- Accession Number
- AD0623579
Entities
People
- B. Y. Tong
- Lu Jeu Sham
Organizations
- University of California, San Diego