Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme

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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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.

• Computational Chemistry
• Theoretical Chemistry
• Photochemistry
• Excited States
• Embedding Methods
• Polarizable Embedding
• Algebraic-Diagrammatic Construction
• Photoexcitations
• Large Biomolecular Systems

• Heidelberg, Germany

  Maximilian Scheurer

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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