The DOI matches its Crossref record; 4 of the 4 references it cites were found in a registry or an index.
Assessment and validation of a screened Coulomb hybrid density functional
Abstract
This paper presents a revised and improved version of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional. The performance of this functional is assessed on a variety of molecules for the prediction of enthalpies of formation, geometries, and vibrational frequencies, yielding results as good as or better than the successful PBE0 hybrid functional. Results for ionization potentials and electron affinities are of slightly lower quality but are still acceptable. The comprehensive test results presented here validate our assumption that the screened, short-range Hartree–Fock (HF) exchange exhibits all physically relevant properties of the full HF exchange. Thus, hybrids can be constructed which neglect the computationally demanding long-range part of HF exchange while still retaining the superior accuracy of hybrid functionals, compared to pure density functionals.
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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
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Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
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Cited by
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
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
Can short-range hybrids describe long-range-dependent properties?
Henderson, T. M., Izmaylov, A. F., Scalmani, G., & Scuseria, G. E. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3185673 · Cited by 555
Self-citationAccurate treatment of solids with the HSE screened hybrid
Henderson, T. M., Paier, J., & Scuseria, G. E. (2011) · physica status solidi (b) · doi:10.1002/pssb.201046303 · Cited by 339
Self-citationOrigin of the Size-Dependent Stokes Shift in CsPbBr 3 Perovskite Nanocrystals
Brennan, M. C., Herr, J. E., Nguyen-Beck, T. S., Zinna, J., Draguta, S., Rouvimov, S., Parkhill, J., & Kuno, M. (2017) · Journal of the American Chemical Society · doi:10.1021/jacs.7b05683 · Cited by 326
Metadata
- Authors
- Heyd, J., & Scuseria, G. E.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2004-04-22
- Volume
- 120
- Issue
- 16
- Pages
- 7274-7280
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2079245444
- Cited by
- 841
- References
- 4
- FWCI
- 8.60
- Type
- journal article
- Language
- en
- Open access
- closed
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