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Exchange holes in inhomogeneous systems: A coordinate-space model
Abstract
We present a new coordinate-space model of spherically averaged exchange-hole functions in inhomogeneous systems that depends on local values of the density and its gradient and Laplacian, and also the kinetic energy density. Our model is completely nonempirical, incorporates the uniform-density electron gas and hydrogenic atom limits, and yields the proper 1/r asymptotic exchange potential in finite systems. Comparisons of model exchange energies, holes, and potentials with exact Hartree-Fock results in selected atoms are very encouraging.
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Citations
Cited by
Density functional theory for transition metals and transition metal chemistry
Cramer, C. J., & Truhlar, D. G. (2009) · Physical Chemistry Chemical Physics · doi:10.1039/b907148b · Cited by 1,648
HANDY, N. C., & COHEN, A. J. (2001) · Molecular Physics · doi:10.1080/00268970010018431 · Cited by 1,640
Mardirossian, N., & Head-Gordon, M. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c3cp54374a · Cited by 986
Peverati, R., & Truhlar, D. G. (2014) · Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences · doi:10.1098/rsta.2012.0476 · Cited by 734
Meta-generalized gradient approximation: Explanation of a realistic nonempirical density functional
Perdew, J. P., Tao, J., Staroverov, V. N., & Scuseria, G. E. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1665298 · Cited by 567
Metadata
- Authors
- Becke, A. D., & Roussel, M. R.
- Venue
- Physical Review A
- Publisher
- American Physical Society (APS)
- Published
- 1989-04-01
- Volume
- 39
- Issue
- 8
- Pages
- 3761-3767
- ISSN
- 0556-2791 (ISSN-L)
- OpenAlex
- W1964543711
- Cited by
- 848
- References
- 0
- FWCI
- 0.46
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Exchange holes in inhomogeneous systems: A coordinate-space model. https://app.cochat.ai/papers/10.1103/physreva.39.3761
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- Becke, A. D., & Roussel, M. R. (1989). Exchange holes in inhomogeneous systems: A coordinate-space model. Physical Review A. https://doi.org/10.1103/physreva.39.3761
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