Density functional theory for efficient ab initio molecular dynamics simulations in solution

Abstract

We present a density functional for first‐principles molecular dynamics simulations that includes the electrostatic effects of a continuous dielectric medium. It allows for numerical simulations of molecules in solution in a model polar solvent. We propose a smooth dielectric model function to model solvation into water and demonstrate its good numerical properties for total energy calculations and constant energy molecular dynamics. © 2002 Wiley Periodicals, Inc. J Comput Chem 23: 662–666, 2002