Yukawa potentials in systems with partial periodic boundary conditions II : Lekner sums for quasi-two dimensional systems

Details Yukawa potentials in systems with partial periodic boundary conditions II : Lekner sums for quasi-two dimensional systems Yukawa potentials in systems with partial periodic boundary conditions II : Lekner sums for quasi-two dimensional systems

2007-05-29

arxiv.org/abs/0705.4189v1

Molecular Physics, 105 : 13, 1927-1936 (2007)

Physics

Condensed Matter

Soft Condensed Matter

25 pages, 5 figures and 1 table

Scientific paper

10.1080/00268970701481724

Yukawa potentials may be long ranged when the Debye screening length is large. In computer simulations, such long ranged potentials have to be taken into account with convenient algorithms to avoid systematic bias in the sampling of the phase space. Recently, we have provided Ewald sums for quasi-two dimensional systems with Yukawa interaction potentials [M. Mazars, {\it J. Chem. Phys.}, {\bf 126}, 056101 (2007) and M. Mazars, {\it Mol. Phys.}, Paper I]. Sometimes, Lekner sums are used as an alternative to Ewald sums for Coulomb systems. In the present work, we derive the Lekner sums for quasi-two dimensional systems with Yukawa interaction potentials and we give some numerical tests for pratical implementations. The main result of this paper is to outline that Lekner sums cannot be considered as an alternative to Ewald sums for Yukawa potentials. As a conclusion to this work : Lekner sums should not be used for quasi-two dimensional systems with Yukawa interaction potentials.

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