Abstract
To test the methods developed in the last couple of chapters, a number of realistic large scale applications are focused on. Two different problems are considered in detail, the first one of which, the study of environmental effects on the excitons localised on bacteriochlorophyll (Bchl) sites in the Fenna-Matthews-Olson complex, has already been briefly introduced in the last chapter.
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Notes
- 1.
The optimised structures of both models of Bchl1, equivalent to those used in [3] were provided by Daniel Cole.
- 2.
However, to converge Qy transitions of other Bchl sites it is often found that the larger system of 15Â Ã…Â is needed. See the supplementary information of Ref. [3] for more details.
- 3.
The fraction of charge-transfer character is obtained by determining the dominant Kohn–Sham transitions mixed into the transition density matrix. Since the Kohn–Sham states in the system are either localised on the dopant molecule or on the surrounding p-terphenyls, it is possible to identify transitions as charge-transfer states. Furthermore, transitions are compared to the ones obtained if the response density matrix is constrained onto the dopant molecule only.
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Zuehlsdorff, T.J. (2015). Large-Scale Applications. In: Computing the Optical Properties of Large Systems. Springer Theses. Springer, Cham. https://doi.org/10.1007/978-3-319-19770-8_8
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