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Density-functional approximation for the correlation energy of the inhomogeneous electron gas
Abstract
Langreth and Mehl (LM) and co-workers have developed a useful spin-density functional for the correlation energy of an electronic system. Here the LM functional is improved in two ways: (1) The natural separation between exchange and correlation is made, so that the density-gradient expansion of each is recovered in the slowly varying limit. (2) Uniform-gas and inhomogeneity effects beyond the randomphase approximation are built in. Numerical results for atoms, positive ions, and surfaces are close to the exact correlation energies, with major improvements over the original LM approximation for the ions and surfaces.
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Cites
Self-Consistent Equations Including Exchange and Correlation Effects
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Cited by
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
Grimme, S., Antony, J., Ehrlich, S., & Krieg, H. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3382344 · Cited by 59,686
Effect of the damping function in dispersion corrected density functional theory
Grimme, S., Ehrlich, S., & Goerigk, L. (2011) · Journal of Computational Chemistry · doi:10.1002/jcc.21759 · Cited by 28,221
te Velde, G., Bickelhaupt, F. M., Baerends, E. J., Fonseca Guerra, C., van Gisbergen, S. J. A., Snijders, J. G., & Ziegler, T. (2001) · Journal of Computational Chemistry · doi:10.1002/jcc.1056 · Cited by 10,152
An Evaluation of Harmonic Vibrational Frequency Scale Factors
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Metadata
- Authors
- Perdew, J. P.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1986-06-15
- Volume
- 33
- Issue
- 12
- Pages
- 8822-8824
- ISSN
- 0163-1829 (ISSN-L)
- OpenAlex
- W2030687437
- Cited by
- 18,777
- References
- 2
- FWCI
- 8.67
- Type
- journal article
- Language
- en
- Open access
- closed
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