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| Titel: |
Electrostatic interactions in molecular dynamics simulation of a three-dimensional system with periodicity in one direction |
| Auteur: |
GRZYBOWSKI, A. BRODKA, A. |
| Verschenen in: |
Molecular physics |
| Paginering: | Jaargang 100 (2002) nr. 5 pagina's 635-639 |
| Jaar: |
2002-03-10 |
| Inhoud: |
The Mellin transform and Poisson summation formula are used to derive an expression for the Coulomb interaction energy of a three-dimensional system with periodicity in one direction. Initially, calculations are performed for interactions characterized by any inverse power and, using the analytical continuation of the energy function, one obtains the final expression for the interaction energy of charges. We consider also a special case when two different charges are located on a line parallel to the periodicity direction. The energy and force expressions are identical to those obtained from the Lekner summation which is simply a sum over reciprocal lattice terms. The convergence behaviour of the Lekner summation is compared with that based on the Ewald type approach. |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
Details van artikel 7 van 15 gevonden artikelen
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