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.
| Autorius: | Maximilian Scheurer |
| Serija: | BestMasters |
| Leidėjas: | Springer Fachmedien Wiesbaden |
| Išleidimo metai: | 2020 |
| Knygos puslapių skaičius: | 108 |
| ISBN-10: | 3658312807 |
| ISBN-13: | 9783658312800 |
| Formatas: | 210 x 148 x 7 mm. Knyga minkštu viršeliu |
| Kalba: | Anglų |
Parašykite atsiliepimą apie „Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme: Investigating Photoexcitations in Large Biomolecular Systems“
