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Issue 41, 2018
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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

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Publication details

The article was received on 05 Sep 2018, accepted on 08 Oct 2018 and first published on 08 Oct 2018


Article type: Perspective
DOI: 10.1039/C8CP05634J
Citation: Phys. Chem. Chem. Phys., 2018,20, 26053-26062
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    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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