A unified electrostatic and cavitation model for first-principles molecular dynamics in solution
Abstract
The electrostatic continuum solvent model developed by Fattebert and Gygi is combined with a first-principles formulation of the cavitation energy based on a natural quantum-mechanical definition for the surface of a solute. Despite its simplicity, the cavitation contribution calculated by this approach is found to be in remarkable agreement with that obtained by more complex algorithms relying on a large set of parameters. Our model allows for very efficient Car-Parrinello simulations of finite or extended systems in solution, and demonstrates a level of accuracy as good as that of established quantum-chemistry continuum solvent methods. We apply this approach to the study of tetracyanoethylene dimers in dichloromethane, providing valuable structural and dynamical insights on the dimerization phenomenon.
Cite
@article{arxiv.cond-mat/0510157,
title = {A unified electrostatic and cavitation model for first-principles molecular dynamics in solution},
author = {Damian A. Scherlis and Jean-Luc Fattebert and Francois Gygi and Matteo Cococcioni and Nicola Marzari},
journal= {arXiv preprint arXiv:cond-mat/0510157},
year = {2009}
}