Consistent Molecular Dynamics Scheme Applying the Wolf Summation for Calculating Electrostatic Interaction of Particles

Abstract

We investigate the charge-neutralized summation method proposed by Wolf et al. for evaluating in a very simple manner the electrostatic interaction of a point particle system. We argue conceptional and problematic aspects encountered in the application of this method to molecular dynamics calculation. A novel molecular-dynamics formulation for this method is then proposed and we describe how it resolves formal and practical difficulties in previous approaches. Theoretically consistent force, pairwise potential, and the total energy including a suitable energy correction accompanied by a potential-function deformation are given. To clarify the new concept, the relationship between the charge neutrality and the mirror-image charge expression is discussed.