en
Scientific article
English

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

Published inPCCP. Physical chemistry chemical physics, vol. 18, no. 31, p. 21069-21078
Publication date2016
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, 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

Research group
Citation (ISO format)
LAKTIONOV, Andréy, CHALAYE, Emilie, WESOLOWSKI, Tomasz Adam. Frozen-density embedding theory with average solvent charge densities from explicit atomistic simulations. In: PCCP. Physical chemistry chemical physics, 2016, vol. 18, n° 31, p. 21069–21078. doi: 10.1039/C6CP00497K
Main files (1)
Article (Published version)
accessLevelRestricted
Identifiers
ISSN of the journal1463-9076
571views
3downloads

Technical informations

Creation09/09/2016 11:48:00 AM
First validation09/09/2016 11:48:00 AM
Update time03/15/2023 12:42:45 AM
Status update03/15/2023 12:42:45 AM
Last indexation01/16/2024 9:42:30 PM
All rights reserved by Archive ouverte UNIGE and the University of GenevaunigeBlack