Journal of Chemical Physics, Vol.120, No.12, 5518-5523, 2004
Three-dimensional Ewald method with correction term for a system periodic in one direction
A three-dimensional Ewald summation formula with a shape-dependent correction term for Coulomb interactions in systems with one-dimensional periodicity is derived. Test molecular dynamics simulations of acetone molecules in cylindrical silica pores show that the formula is efficient only when size of the system in a plane perpendicular to the periodicity direction is small in comparison with the periodicity length. (C) 2004 American Institute of Physics.