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. 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.
Case Study of a Flavoprotein Quenching Mechanism.
Comprehensive Introduction to Polarizable Embedding Models
Derivation of the Perturbative PE-ADC Approach and BenchmarkCase Study of a Flavoprotein Quenching Mechanism.
Scheurer, Maximilian
| ISBN | 978-3-658-31280-0 |
|---|---|
| Article number | 9783658312800 |
| Media type | Book |
| Edition number | 1st ed. 2020 |
| Copyright year | 2020 |
| Publisher | Springer, Berlin |
| Length | X, 97 pages |
| Illustrations | X, 97 p. 12 illus. |
| Language | English |
