Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme

Investigating Photoexcitations in Large Biomolecular Systems

von Maximilian Scheurer

97 Seiten, Taschenbuch

Kurzbeschreibung des Verlags

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.

• Reihe: BestMasters
• ISBN: 9783658312800
• Sprache: Englisch
• Erscheinungsdatum: 29.07.2020
• Genre: Chemie/Theoretische Chemie
• Verlag: Springer Fachmedien Wiesbaden GmbH