DOI: 10.1063/1.2213970 ISSN:

A simple effective potential for exchange

Axel D. Becke, Erin R. Johnson
  • Physical and Theoretical Chemistry
  • General Physics and Astronomy

The optimized effective potential (OEP) for exchange was introduced some time ago by Sharp and Horton [Phys. Rev. 90, 317 (1953)] and by Talman and Shadwick [Phys. Rev. A 14, 36 (1976)]. The integral equation for the OEP is difficult to solve, however, and a variety of approximations have therefore been proposed. These are explicitly orbital dependent and require the same two-electron integrals as Hartree-Fock theory. We have found a remarkably simple approximate effective potential that closely resembles the Talman-Shadwick potential in atoms. It depends only on total densities and requires no two-electron integrals.

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