Exchange and correlation in inhomogeneous electron systems |
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| Authors: | O. Gunnarsson M. Jonson B.I. Lundqvist |
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| Affiliation: | 1. Department of Physics, University of Pennsylvania, Philadelphia, Pa. 19104, USA;2. Institut für Festkörperforschung der Kernforschungsanlage Jülich, D-5170 Jülich, Germany |
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| Abstract: | An exchange-correlation functional with a nonlocal density dependence is proposed. It fulfills a sum rule stating that the exchange-correlation hole should contain on electron, atom. We have used this functional as well as an earlier proposed approximation to calculate the exchange energy of atoms. The errors in the local density approximation are reduced by an order of magnitude, indicating that these improved functionals should be very useful for more complicated systems. |
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