<i>Ab initio</i>description of counterion screening in colloidal suspensions

Abstract

A classical version of the Car-Parinello method is proposed, combining density-functional theory for the counterions and molecular dynamics for the macroions, to simulate charged colloidal suspensions. The classic Derjaguin-Landau-Verway-Overbeek (linear screening) theory is shown to fail for large macroion packing fractions.