Journal of Chemical Physics, Vol.110, No.6, 2810-2821, 1999
A reciprocal space based method for treating long range interactions in ab initio and force-field-based calculations in clusters
A new reciprocal space based formalism for treating long range forces in clusters is presented. It will be shown how the new formalism can be incorporated into plane-wave based density function theory calculations, standard Ewald summation calculations, and smooth particle-mesh Ewald calculations to yield accurate and numerically efficient descriptions of long range interactions in cluster systems.
Keywords:FAST MULTIPOLE METHOD;MOLECULAR-DYNAMICS;EWALD METHOD;SYSTEMS;PSEUDOPOTENTIALS;INTEGRATORS;SIMULATION