Gradient expansion of the exchange-energy density functional: Effect of taking limits in the wrong order

Leonard Kleinman and Seongbok Lee
Phys. Rev. B 37, 4634 – Published 15 March 1988
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Abstract

We show that if one uses a screened Coulomb potential V(K)=4π/(K2+Ks2) to calculate γx, the exchange-energy density-functional gradient expansion coefficient, one obtains Sham’s result if one takes K→0 before taking Ks→0. The exchange energy is by its very definition an unscreened quantity so that the correct order of the limits is Ks→0 before K→0, in which case γx=1.42γxSham. .AE

  • Received 16 September 1987

DOI:https://doi.org/10.1103/PhysRevB.37.4634

©1988 American Physical Society

Authors & Affiliations

Leonard Kleinman and Seongbok Lee

  • Department of Physics, The University of Texas, Austin, Texas 78712-9990

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Vol. 37, Iss. 9 — 15 March 1988

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