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Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme

Investigating Photoexcitations in Large Biomolecular Systems

  • Book
  • © 2020

Overview

Authors:
  1. Maximilian Scheurer

    1. Heidelberg, Germany

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  • Outlines the theoretical foundations of PE and ADC and the combination of both methods

Part of the book series: BestMasters (BEST)

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Table of contents (7 chapters)

  1. Front Matter

    Pages I-X
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  2. Introduction

    • Maximilian Scheurer
    Pages 1-4

  3. Theoretical Aspects

    • Maximilian Scheurer
    Pages 5-27

  4. Combination of PE and ADC

    • Maximilian Scheurer
    Pages 29-31

  5. Implementation

    • Maximilian Scheurer
    Pages 33-41

  6. Computational Methodology

    • Maximilian Scheurer
    Pages 43-49

  7. Results and Discussion

    • Maximilian Scheurer
    Pages 51-66

  8. Conclusions and Outlook

    • Maximilian Scheurer
    Pages 67-68

  9. Back Matter

    Pages 69-97
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Keywords

About this book

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.

Authors and Affiliations

  • Heidelberg, Germany

    Maximilian Scheurer

About the author

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.

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