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

Article Article scientifique Article Frozen-density embedding theory with average solvent charge densities from explicit atomistic simulations eng 2016 author Laktionov Andréy 831126 author Chalaye Emilie 826802 author Wesolowski Tomasz Adam 92358 21069-21078 10.1039/C6CP00497K 1463-9076 http://xlink.rsc.org/?DOI=C6CP00497K 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, 12054]. 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 Dewey 540 38 Département de chimie physique 142 false 689 Groupe Wesolowski PCCP. Physical chemistry chemical physics 18 31 3d0e5fe5-e5bf-4ed4-a2f8-05d26ae51475 Article (Published version) Restricted ref01507.pdf 2681518 application/pdf restrictedAccess Faculté des sciences / Section de chimie et biochimie / Département de chimie physique

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Frozen-density embedding theory with average solvent charge densities from explicit atomistic simulations	PCCP. Physical chemistry chemical physics			2016	673	3

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Chalaye, Emilie