Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme

Investigating Photoexcitations in Large Biomolecular Systems

Maximilian Scheurer (Autor)

Buch | Softcover

X, 97 Seiten

2020 | 1st ed. 2020
Springer Fachmedien Wiesbaden GmbH (Verlag)
978-3-658-31280-0 (ISBN)

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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.

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.

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

Erscheinungsdatum	31.07.2020
Reihe/Serie	BestMasters
Zusatzinfo	X, 97 p. 12 illus.
Verlagsort	Wiesbaden
Sprache	englisch
Maße	148 x 210 mm
Gewicht	454 g
Themenwelt	Mathematik / Informatik ► Informatik
Themenwelt	Naturwissenschaften ► Chemie
Schlagworte	Algebraic-Diagrammatic Construction • Computational Chemistry • Embedding Methods • Excited States • Large Biomolecular Systems • photochemistry • Photoexcitations • Polarizable Embedding • Theoretical Chemistry
ISBN-10	3-658-31280-7 / 3658312807
ISBN-13	978-3-658-31280-0 / 9783658312800
Zustand	Neuware