Local Molecular Dynamics with Coulombic Interaction

TL;DR

This paper introduces a local, efficient O(N) molecular dynamics algorithm for charged systems that uses a propagating electric field governed by modified Maxwell equations, enabling accurate Coulomb interactions.

Contribution

The novel algorithm couples electrodynamic equations with a thermostat to simulate Coulomb interactions efficiently, converging to the Poisson solution akin to electronic ground states.

Findings

Algorithm produces effective Coulomb potential between particles.

Field configuration converges to Poisson equation solution.

Method achieves linear scaling with system size.

Abstract

We propose a local, O(N) molecular dynamics algorithm for the simulation of charged systems. The long ranged Coulomb potential is generated by a propagating electric field that obeys modified Maxwell equations. On coupling the electrodynamic equations to an external thermostat we show that the algorithm produces an effective Coulomb potential between particles. On annealing the electrodynamic degrees of freedom the field configuration converges to a solution of the Poisson equation much like the electronic degrees of freedom approach the ground state in ab-initio molecular dynamics.