Ewald method for polytropic potentials in arbitrary dimensionality |
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Authors: | ON Osychenko J Boronat |
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Institution: | Departament de Física i Enginyeria Nuclear , Universitat Politècnica de Catalunya , Campus Nord B4-B5, 08034 Barcelona , Spain |
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Abstract: | The Ewald summation technique is generalized to power-law 1/| r | k potentials in three-, two- and one-dimensional geometries with explicit formulae for all the components of the sums. The cases of short-range, long-range and ‘marginal’ interactions are treated separately. The jellium model, as a particular case of a charge-neutral system, is discussed and the explicit forms of the Ewald sums for such a system are presented. A generalized form of the Ewald sums for a non-cubic (non-square) simulation cell for three- (two-) dimensional geometry is obtained and its possible field of application is discussed. A procedure for the optimization of the involved parameters in actual simulations is developed and an example of its application is presented. |
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Keywords: | Ewald summation power-law potentials |
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