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Issue 31, 2016
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Frozen-density embedding theory with average solvent charge densities from explicit atomistic simulations

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Abstract

Besides molecular electron densities obtained within the Born–Oppenheimer approximation (ρB(r)) to represent the environment, the ensemble averaged density (〈ρB〉(r)) is also admissible in frozen-density embedding theory (FDET) [Wesolowski, Phys. Rev. A, 2008, 77, 11444]. This makes it possible to introduce an approximation in the evaluation of the solvent effect on quantum mechanical observables consisting of replacing the ensemble averaged observable by the observable evaluated at ensemble averaged ρB(r). This approximation is shown to affect negligibly the solvatochromic shift in the absorption of hydrated acetone. The proposed model provides a continuum type of representation of the solvent, which reflects nevertheless its local structure, and it is to be applied as a post-simulation analysis tool in atomistic level simulations.

Graphical abstract: Frozen-density embedding theory with average solvent charge densities from explicit atomistic simulations

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Article information


Submitted
22 Jan 2016
Accepted
03 Mar 2016
First published
03 Mar 2016

This article is Open Access

Phys. Chem. Chem. Phys., 2016,18, 21069-21078
Article type
Paper

Frozen-density embedding theory with average solvent charge densities from explicit atomistic simulations

A. Laktionov, E. Chemineau-Chalaye and T. A. Wesolowski, Phys. Chem. Chem. Phys., 2016, 18, 21069
DOI: 10.1039/C6CP00497K

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