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A simple effective potential for exchange
Abstract
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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Cited by
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Gibson, Q. D., Schoop, L. M., Muechler, L., Xie, L. S., Hirschberger, M., Ong, N. P., Car, R., & Cava, R. J. (2015) · Physical Review B · doi:10.1103/physrevb.91.205128 · Cited by 258
Metadata
- Authors
- Becke, A. D., & Johnson, E. R.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2006-06-09
- Volume
- 124
- Issue
- 22
- Pages
- 221101-221101
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1996845210
- Cited by
- 1,599
- References
- 0
- FWCI
- 3.44
- Type
- journal article
- Language
- en
- Open access
- closed
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