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A unified electrostatic and cavitation model for first-principles molecular dynamics in solution

Damian A. Scherlis·Jean-Luc Fattebert·Francois Gygi·Matteo Cococcioni·Nicola Marzari
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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.

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Damian A. Scherlis, Jean-Luc Fattebert, Francois Gygi, Matteo Cococcioni, Nicola Marzari. 2005-10-06. A unified electrostatic and cavitation model for first-principles molecular dynamics in solution. https://doi.org/10.1063/1.2168456

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