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.
Bródka
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Institute of Physics, University of Silesia, Uniwersytecka 4, 40-007 Katowice, Poland.
Sliwiński
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