Maximilian Scheurer presents a method for modeling excited states in atomistic, heterogeneous environments. The method utilizes the polarizable embedding (PE) model to mimic electrostatic and polarization interactions of a molecule with its environment. For high-level modeling of the molecule’s excited states, the algebraic-diagrammatic construction scheme for the polarization propagator (ADC) is employed. The presented work outlines the theoretical foundations of PE and ADC and the combination of both methods, termed PE-ADC. The accuracy of PE-ADC is tested, and the charge-transfer (CT) excitation in the dodecin protein is studied. This book presents a comprehensive elaboration on the new PE-ADC method and a state-of-the-art application of PE-ADC to a photo-biochemical process.
| ISBN: | 9783658312800 |
| Publication date: | 29th July 2020 |
| Author: | Maximilian Scheurer |
| Publisher: | Springer Spektrum an imprint of Springer Fachmedien Wiesbaden |
| Format: | Paperback |
| Pagination: | 97 pages |
| Series: | BestMasters |
| Genres: |
Quantum and theoretical chemistry Inorganic chemistry Organic chemistry |