Issue 41, 2018

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

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

Article type
Perspective
Submitted
05 सितम्बर 2018
Accepted
08 अक्तूबर 2018
First published
08 अक्तूबर 2018

Phys. Chem. Chem. Phys., 2018,20, 26053-26062

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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