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- Author: Maximilian Scheurer
- Publisher: Springer-Verlag GmbH
- Year: 2020
- ISBN: 9783658312817
- ISBN-10: 3658312815
- ISBN-13: 9783658312817
- Format: PDF
- Language: English
Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme (e-book) (used book) | bookbook.eu
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Description
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.
- Author: Maximilian Scheurer
- Publisher: Springer-Verlag GmbH
- Year: 2020
- ISBN: 9783658312817
- ISBN-10: 3658312815
- ISBN-13: 9783658312817
- Format: PDF
- Language: English English
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.
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