Parameter-free exchange functional

Takao Tsuneda and Kimihiko Hirao
Phys. Rev. B 62, 15527 – Published 15 December 2000
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Abstract

Conventional generalized-gradient approximations for exchange energy are derived to obey the fundamental conditions of the exact exchange functional. We present a simple analytic exchange functional that does not contain a semiempirical parameter or an adjusted fundamental constant. We show that this functional satisfies several significant and strict fundamental conditions, and gives accurate exchange energies for the atoms, hydrogen through argon, within a margin of error of a few percent. It can be updated for any kind of kinetic-energy density. Surprisingly, the present formalism exactly gives the gradient expansion coefficient for slowly varying density.

  • Received 13 April 2000

DOI:https://doi.org/10.1103/PhysRevB.62.15527

©2000 American Physical Society

Authors & Affiliations

Takao Tsuneda and Kimihiko Hirao

  • Department of Applied Chemistry, Graduate School of Engineering, The University of Tokyo, Tokyo, Japan 113-8656

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Issue

Vol. 62, Iss. 23 — 15 December 2000

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