First-principles molecular dynamics simulations in a continuum solvent

A new continuum solvation model for density functional theory first-principles simulations is presented in the context of plane wave Car-Parrinello molecular dynamics. The Poisson problem-with dielectric function representing the solvent effects-is solved by a compact finite difference method on a regular grid. The smoothness of the solute-solvent transition, and the density-based solute cavity, provide good numerical properties to the model and allow for total energy calculations, reaction barriers calculations, and energy-conserving molecular dynamics. (C) 2003 Wiley Periodicals, Inc.