Removal of spurious self-interactions in particle-mesh methods (Q2275544)

The authors show that the accuracy of particle mesh methods can be enhanced by removing the self interaction of each particle. They derive an analytic formula for subtracting these spurious self-forces in particle-mesh methods that use analytical differentiation schemes, such as the smooth particle mesh Ewald method and the particle-particle particle-mesh method. They also show that subtracting the self-energy and self-force of each particle reduces the violation of momentum and energy conservation in this class of methods.