Abstract
An exchange energy functional for use in metals has been obtained that gives better densities than previous gradient corrections to the local density approximation. This was done by fitting atomic exchange energy densities to a function which is a product of the exchange energy density for a uniform system and a function of density and its gradient with the constraint that it have the proper limit for slowly varying densities. These improvements are at the expense of substantially larger energy errors (typically 1% of the exchange energy) but generally improved energy differences.
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© 1987 Plenum Press, New York
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Vosko, S.H., Macdonald, L.D. (1987). Exchange-Only Energy Functionals from Atomic Exchange Energy Densities. In: Vashishta, P., Kalia, R.K., Bishop, R.F. (eds) Condensed Matter Theories. Springer, Boston, MA. https://doi.org/10.1007/978-1-4613-0917-8_12
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