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 o...
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| Published in | The Journal of chemical physics Vol. 120; no. 12; p. 5518 |
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| Main Authors | , |
| Format | Journal Article |
| Language | English |
| Published |
United States
22.03.2004
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| Online Access | Get more information |
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| Summary: | 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. |
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| ISSN: | 0021-9606 |
| DOI: | 10.1063/1.1649311 |