Exchange-correlation energy functionals in the density functional formalism.

Gunnarsson O., Jones R.O.

The accuracy of the local spin density (LSD) approximation is discussed, with particular reference to ionization energies, transfer energies and the multiplet structure of atoms. Although trends are generally reproduced very well, some less satisfactory results are pointed out. An exact relationship between the exchange-correlation energy functional and the pair correlation function is used to make the relative success of the LSD approximation more plausible. This approach suggests ways of constructing improved functionals and results obtained with functionals with a non-local density dependence are reviewed.
 

Local Density Approximations in Quantum Chemistry and Solid State Physics. Proceedings of a Symposium on Local Density Approximations in Quantum Chemistry and Solid State Theory Editor(s): Dahl, J.P.; Avery, J. New York, NY, USA: Plenum, 1984. p.229-43 of xiii+851 pp. 37 refs. Conference: Copenhagen, Denmark, 10-12 June 1982 ISBN: 0-306-41667-0.


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