The DOI matches its Crossref record; 53 of the 53 references it cites were found in a registry or an index.
Accurate excitation energies from time-dependent density functional theory: Assessing the PBE0 model
Abstract
We analyze the performance of a density functional model obtained by combining the Perdew–Burke–Erzenrhof (PBE) generalized gradient functional with a predetermined amount of exact exchange for predicting vertical electronic excitation energies within a time-dependent approach. Four molecules, namely, CO, H2CO, (CH3)2CO, and C2H4, have been chosen as benchmark cases. Our results show that this model (PBE0) provides accurate excitations both to valence and Rydberg states. Furthermore, the results are numerically close to those obtained using asymptotically correct exchange-correlation functionals. The performance of the PBE0 model for predicting excitation energies in larger molecules is assessed for benzene, pyridine, and naphthalene. Here, the PBE0 model provides results which are in fairly good agreement with experimental data and of similar quality to those obtained by more sophisticated (and time-consuming) post-Hartree–Fock methods.
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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
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
Density-functional exchange-energy approximation with correct asymptotic behavior
Becke, A. D. (1988) · Physical Review A · doi:10.1103/physreva.38.3098 · Cited by 53,711
Toward reliable density functional methods without adjustable parameters: The PBE0 model
Adamo, C., & Barone, V. (1999) · The Journal of Chemical Physics · doi:10.1063/1.478522 · Cited by 19,042
Self-citationSelf-consistent molecular orbital methods. XX. A basis set for correlated wave functions
Krishnan, R., Binkley, J. S., Seeger, R., & Pople, J. A. (1980) · The Journal of Chemical Physics · doi:10.1063/1.438955 · Cited by 17,772
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
Perdew, J. P., Burke, K., & Ernzerhof, M. (1997) · Physical Review Letters · doi:10.1103/physrevlett.78.1396 · Cited by 14,614
Density Functional Theory of Atoms and Molecules
Parr, R. G. (1980) · Horizons of Quantum Chemistry · doi:10.1007/978-94-009-9027-2_2 · Cited by 11,964
Rationale for mixing exact exchange with density functional approximations
Perdew, J. P., Ernzerhof, M., & Burke, K. (1996) · The Journal of Chemical Physics · doi:10.1063/1.472933 · Cited by 6,629
Bauernschmitt, R., & Ahlrichs, R. (1996) · Chemical Physics Letters · doi:10.1016/0009-2614(96)00440-x · Cited by 5,747
Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional
Ernzerhof, M., & Scuseria, G. E. (1999) · The Journal of Chemical Physics · doi:10.1063/1.478401 · Cited by 5,497
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Cited by
Time-dependent density functional theory for molecules in liquid solutions
Cossi, M., & Barone, V. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1394921 · Cited by 2,081
Self-citationLaurent, A. D., & Jacquemin, D. (2013) · International Journal of Quantum Chemistry · doi:10.1002/qua.24438 · Cited by 1,382
Thanthiriwatte, K. S., Hohenstein, E. G., Burns, L. A., & Sherrill, C. D. (2011) · Journal of Chemical Theory and Computation · doi:10.1021/ct100469b · Cited by 462
Grüning, M., Gritsenko, O. V., van Gisbergen, S. J. A., & Baerends, E. J. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1327260 · Cited by 373
Casida, M. E., & Salahub, D. R. (2000) · The Journal of Chemical Physics · doi:10.1063/1.1319649 · Cited by 306
Metadata
- Authors
- Adamo, C., Scuseria, G. E., & Barone, V.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1999-08-15
- Volume
- 111
- Issue
- 7
- Pages
- 2889-2899
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2056046419
- Cited by
- 758
- References
- 53
- FWCI
- 7.63
- Type
- journal article
- Language
- en
- Open access
- closed
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