The DOI matches its Crossref record; 43 of the 43 references it cites were found in a registry or an index.
On the theoretical prediction of fluorescence rates from first principles using the path integral approach
Abstract
In this work, we present and implement the theory for calculating fluorescence rates and absorption and emission spectra from first principles, using the path integral approach. We discuss some approximations and modifications to the full set of equations that improve speed and numerical stability for the case when a large number of modes are considered. New methods to approximate the excited state potential energy surface are also discussed and it is shown that for most purposes, these can be used instead of a full geometry optimization to obtain the rates mentioned above. A few examples are presented and the overall performance of the method is discussed. It is shown that the rates and spectra computed in this way are well within the acceptable range of errors and can be used in future predictions, particularly for screening purposes, with the only limitation on size being that of the electronic structure calculation itself.
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Self-citationA complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
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Cited by
de Souza, B., Farias, G., Neese, F., & Izsák, R. (2019) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.8b00841 · Cited by 323
Self-citationSalla, C. A. M., Farias, G., Rouzières, M., Dechambenoit, P., Durola, F., Bock, H., de Souza, B., & Bechtold, I. H. (2019) · Angewandte Chemie International Edition · doi:10.1002/anie.201901672 · Cited by 120
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Metadata
- Authors
- de Souza, B., Neese, F., & Izsák, R.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2018-01-19
- Volume
- 148
- Issue
- 3
- Pages
- 034104-034104
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2783934017
- Cited by
- 256
- References
- 43
- FWCI
- 5.61
- Type
- journal article
- Language
- en
- Open access
- closed
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