The DOI matches its Crossref record; 5 of the 5 references it cites were found in a registry or an index.
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
Abstract
A comprehensive study is undertaken to assess the nonempirical meta-generalized gradient approximation (MGGA) of Tao, Perdew, Staroverov, and Scuseria (TPSS) against 14 common exchange-correlation energy functionals. Principal results are presented in the form of statistical summaries of deviations from experiment for the G3/99 test set (223 enthalpies of formation, 86 ionization potentials, 58 electron affinities, 8 proton affinities) and three additional test sets involving 96 bond lengths, 82 harmonic vibrational frequencies, and 10 hydrogen-bonded complexes, all computed using the 6-311++G(3df,3pd) basis. The TPSS functional matches, or exceeds in accuracy all prior nonempirical constructions and, unlike semiempirical functionals, consistently provides a high-quality description of diverse systems and properties. The computational cost of self-consistent MGGA is comparable to that of ordinary GGA, and exact exchange (unavailable in some codes) is not required. A one-parameter global hybrid version of the TPSS functional is introduced and shown to give further improvement for most properties.
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Citations
Cites
Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
Self-citationDensity-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
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
CRC Handbook of Chemistry and Physics
(2014) · doi:10.1201/b17118 · Cited by 57,706
Cited by
Zhao, Y., & Truhlar, D. G. (2008) · Theoretical Chemistry Accounts · doi:10.1007/s00214-007-0310-x · Cited by 30,302
Semiempirical hybrid density functional with perturbative second-order correlation
Grimme, S. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2148954 · Cited by 3,385
Density functional theory with London dispersion corrections
Grimme, S. (2011) · WIREs Computational Molecular Science · doi:10.1002/wcms.30 · Cited by 2,829
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
Metadata
- Authors
- Staroverov, V. N., Scuseria, G. E., Tao, J., & Perdew, J. P.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2003-12-15
- Volume
- 119
- Issue
- 23
- Pages
- 12129-12137
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2079935930
- Cited by
- 2,824
- References
- 5
- FWCI
- 29.73
- Type
- journal article
- Language
- en
- Open access
- closed
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- Staroverov, V. N., Scuseria, G. E., Tao, J., & Perdew, J. P. (2003). Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes. The Journal of Chemical Physics. https://doi.org/10.1063/1.1626543
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