A non-local approximation to the exchange energy of the non-homogeneous electron gas |
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| Authors: | JA Alonso LA Girifalco |
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| Institution: | 1. Department of Metallurgy and Materials Science University of Pennsylvania Philadelphia, PA 19104, USA;2. Laboratory for Research on the Structure of Matter University of Pennsylvania Philadelphia, PA 19104, USA |
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| Abstract: | A non-local approximation to the exchange energy in an inhomogeneous electron gas is proposed which preserves the main characteristics of the correct Fermi hole. Tested for the atoms He and Ne, it gives a substantial improvement over the local approximation in the calculation of the exchange energy and the exchange energy density and reproduces closely the Hartree-Fock results. The results show that this approximation should be useful in solids. |
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