Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme

Investigating Photoexcitations in Large Biomolecular Systems
1. Auflage 2020
ISBN: 978-3-658-31280-0
Verlag: Springer

Buch, Englisch, 97 Seiten, Format (B × H): 148 mm x 210 mm, Gewicht: 152 g

Reihe: BestMasters

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.

Zielgruppe

Research

Autoren/Hrsg.

Scheurer, Maximilian

Fachgebiete

• Naturwissenschaften Chemie Chemie Allgemein Chemometrik, Chemoinformatik
• Naturwissenschaften Chemie Anorganische Chemie
• Naturwissenschaften Chemie Physikalische Chemie Quantenchemie, Theoretische Chemie
• Naturwissenschaften Chemie Organische Chemie

Inhaltsverzeichnis

Comprehensive Introduction to Polarizable Embedding Models.- Derivation of the Perturbative PE-ADC Approach and Benchmark.- Case Study of a Flavoprotein Quenching Mechanism.

Über Autor(innen)

Maximilian Scheurer studied Biochemistry and is now a PhD student in the Theoretical and Computational Chemistry group of Prof. Dr. Andreas Dreuw at the Interdisciplinary for Scientific Computing at Heidelberg University, Germany. His main research focus is the development of ab-initio methods for excited states, molecular properties, and application of such methods to photochemical processes in biomolecular systems.