First‐principles molecular dynamics simulations in a continuum solvent

Abstract

Abstract 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. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003