Hartree–Fock exchange energy of an inhomogeneous electron gas
Author:
- 1 June 1983
- journal article
- research article
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 23 (6) , 1915-1922
Abstract
We examine the short‐range behavior of the spherically averaged Hartree–Fock exchange charge density by performing a simple Taylor expansion. On the basis of this expansion, a theoretical model is constructed that generates gradient correction terms to the local density approximation for the exchange energy of an inhomogeneous electron gas. In particular, we derive the Xαβ exchange energy functional and a theoretical value for the parameter β. Our value for β agrees well with previous empirical estimates, and with empirical calculations in the present work.Keywords
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