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Development of exchange-correlation functionals with minimal many-electron self-interaction error
Abstract
New exchange-correlation functionals that address the important issue of many-electron self-interaction are developed. This is carried out by considering the performance of the functional on systems with fractional numbers of electrons at the same time as more standard thermochemical tests. The inclusion of Coulomb-attenuated exchange in the functional is facilitated by use of the adiabatic connection coupled with a short-range and long-range splittings. The new functionals have a good performance on thermochemistry and a much improved description of the total energy versus number of electrons and henceforth a much smaller many-electron self-interaction error.
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Citations
Cites
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
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Chai, J.-D., & Head-Gordon, M. (2008) · Physical Chemistry Chemical Physics · doi:10.1039/b810189b · Cited by 14,648
Insights into Current Limitations of Density Functional Theory
Cohen, A. J., Mori-Sánchez, P., & Yang, W. (2008) · Science · doi:10.1126/science.1158722 · Cited by 2,527
Self-citationHickey, A. L., & Rowley, C. N. (2014) · The Journal of Physical Chemistry A · doi:10.1021/jp502475e · Cited by 319
Boron-nitrogen analogues of cyclo[18]carbon
Pichierri, F. (2020) · Chemical Physics Letters · doi:10.1016/j.cplett.2019.136860 · Cited by 47
Metadata
- Authors
- Cohen, A. J., Mori-Sánchez, P., & Yang, W.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2007-05-21
- Volume
- 126
- Issue
- 19
- Pages
- 191109-191109
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2053171774
- Cited by
- 333
- References
- 1
- FWCI
- 16.09
- Type
- journal article
- Language
- en
- Open access
- closed
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- Cohen, A. J., Mori-Sánchez, P., & Yang, W. (2007). Development of exchange-correlation functionals with minimal many-electron self-interaction error. The Journal of Chemical Physics. https://doi.org/10.1063/1.2741248
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