The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
New exchange-correlation density functionals: The role of the kinetic-energy density
Abstract
New density functionals, using the kinetic-energy density Tau are reported. The newly introduced variable enhances the performance of previous functionals, leading to highly accurate functionals with and without the use of exact exchange. All these functionals are compared to commonly used functionals for a large test set, looking also at reactions and hydrogen bonded systems. Furthermore, their physical plausibility is discussed.
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Citations
Cites
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
Cited by
Mardirossian, N., & Head-Gordon, M. (2017) · Molecular Physics · doi:10.1080/00268976.2017.1333644 · Cited by 2,307
Alecu, I. M., Zheng, J., Zhao, Y., & Truhlar, D. G. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct100326h · Cited by 1,667
Mardirossian, N., & Head-Gordon, M. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c3cp54374a · Cited by 986
Szczepanik, D. W., Solà, M., Andrzejak, M., Pawełek, B., Dominikowska, J., Kukułka, M., Dyduch, K., Krygowski, T. M., & Szatylowicz, H. (2017) · Journal of Computational Chemistry · doi:10.1002/jcc.24805 · Cited by 107
Metadata
- Authors
- Boese, A. D., & Handy, N. C.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2002-06-08
- Volume
- 116
- Issue
- 22
- Pages
- 9559-9569
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1968074774
- Cited by
- 516
- References
- 2
- FWCI
- 8.73
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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