Local Molecular Dynamics with Coulombic Interactions

Publication Type
Journal Article
Year of Publication
2004
Authors
Rottler, Jörg
Maggs,A.C.
Name of Publication
Physical Review Letters
Volume
93
Pagination
170201
Date Published
oct
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.


Source URL: https://phas.ubc.ca/local-molecular-dynamics-coulombic-interactions