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Hartree–Fock exchange energy of an inhomogeneous electron gas
Author(s) -
Becke A. D.
Publication year - 1983
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560230605
Subject(s) - hartree–fock method , work (physics) , fermi gas , range (aeronautics) , electron , quantum electrodynamics , hybrid functional , physics , chemistry , statistical physics , quantum mechanics , density functional theory , materials science , composite material
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 X αβ 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.