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Issue 41, 2018

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

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Abstract

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.

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

Article information


Submitted
05 Sep 2018
Accepted
08 Oct 2018
First published
08 Oct 2018

Phys. Chem. Chem. Phys., 2018,20, 26053-26062
Article type
Perspective

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

N. Ricardi, A. Zech, Y. Gimbal-Zofka and T. A. Wesolowski, Phys. Chem. Chem. Phys., 2018, 20, 26053 DOI: 10.1039/C8CP05634J

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