Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme
Investigating Photoexcitations in Large Biomolecular Systems
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. Les mer
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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.
Detaljer
- Forlag
- Springer Spektrum
- Innbinding
- Paperback
- Språk
- Engelsk
- Sider
- 97
- ISBN
- 9783658312800
- Utgivelsesår
- 2020
- Format
- 21 x 15 cm