Explicit vs. implicit electronic polarisation of environment of an embedded chromophore in frozen-density embedding theory

Frozen-Density Embedding Theory (FDET) provides a system-independent formal framework for multi-level computational methods. Despite apparent similarity, the interaction energy components commonly used in QM/MM methods do not have their corresponding counterparts in FDET. We show how the effect of t...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2018-11, Vol.20 (41), p.26053-26062
Main Authors: Ricardi, Niccolò, Zech, Alexander, Gimbal-Zofka, Yann, Wesolowski, Tomasz A
Format: Article
Language:English
Subjects:
Chromophores
Density
Electron distribution
Embedded systems
Embedding
Polarization
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Summary:Frozen-Density Embedding Theory (FDET) provides a system-independent formal framework for multi-level computational methods. Despite apparent similarity, the interaction energy components commonly used in QM/MM methods do not have their corresponding counterparts in FDET. We show how the effect of the polarisation on the electron distribution in the environment can be (or is) accounted for either explicitly or implicitly within the FDET framework. Numerical examples are provided for vertical excitation energies in four representative cases of embedded chromophores.
ISSN:1463-9076
1463-9084
DOI:10.1039/c8cp05634j