Abstract
It is shown that dynamical correlation effects can be adequately treated using the local spin-density approximation. The computational effort is very small compared to CI calculations. The method is applied to correlation energies and ionization potentials of the atoms Li to Ar and binding energies of the diatomic hydrides LiH to HCl.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Hohenberg, P., Kohn, W.: Phys. Rev.136B, 864 (1964)
Kohn, W., Sham, L. J.: Phys. Rev.140A, 1133 (1965)
Gunnarsson, O., Lundqvist, B. I.: Phys. Rev.B13, 4274 (1976)
Gunnarsson, O., Johansson, P.: Intern. J. Quantum Chem.10, 307 (1976)
Gunnarsson, O., Harris, J., Jones, R. O.: Phys. Rev.B15, 3027 (1977)
Tong, P. Y., Sham, L. J.: Phys. Rev.144, 1 (1966)
Berrondo, M., Goscinski, O.: Intern. J. Quantum Chem.9, 67 (1975)
Stoll, H., Wagenblast, G., Preuß, H.: to be published
Kittel, C.: Quantum theory of solids. New York: J. Wiley 1967
Roos, B. O., Siegbahn, P. E. M., in: Modern theoretical chemistry, Schaefer III, H. F., Ed. New York: Plenum Press 1977
Roos, B. O., Siegbahn, P. E. M.: Theoret. Chim. Acta (Berl.)17, 199 (1970)
Dunning, T. H., Hay, P. J., in: Modern theoretical chemistry, Schaefer III, H. F., Ed. New York: Plenum Press 1977
Clementi, E., Veillard, A.: J. Chem. Phys.49, 2415 (1968)
Kelly, R. L., Harrisson, D. E.: Atomic Data3, 177 (1971)
Meyer, W., Rosmus, P.: J. Chem. Phys.63, 2356 (1975)
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Stoll, H., Pavlidou, C.M.E. & Preuß, H. On the calculation of correlation energies in the spin-density functional formalism. Theoret. Chim. Acta 49, 143–149 (1978). https://doi.org/10.1007/PL00020511
Received:
Published:
Issue Date:
DOI: https://doi.org/10.1007/PL00020511