Generalized gradient correction for exchange: Deduction from the oscillator model

M. Taut
Phys. Rev. A 53, 3143 – Published 1 May 1996
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Abstract

We propose two simple, first-principles generalized gradient corrections for exchange, which are exact for the one- and two-electron oscillator and for the weakly perturbed electron gas in second order of the gradient and which are very close to Becke’s empirical correction. Also, the procedure is given for fulfilling additional exact constraints. The result is tested for the exchange energy of atoms and some exactly solved one- and two-electron problems in the external potentials -Z/r and 1/2ω2r2 for a wide range of the parameters Z and ω. © 1996 The American Physical Society.

  • Received 2 October 1995

DOI:https://doi.org/10.1103/PhysRevA.53.3143

©1996 American Physical Society

Authors & Affiliations

M. Taut

  • Technische Universität Dresden, Abteilung Physik, Max-Planck-Arbeitsgruppe, 01060 Dresden, Germany

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Vol. 53, Iss. 5 — May 1996

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