Summation of Coulomb fields in computer-simulated disordered systems

摘要: Abstract Formulae are derived for the sums over Coulomb forces exerted on a charged particle by other particles, central cell system being repeated to infinity periodic boundary conditions. Such needed in molecular dynamics simulations involving either ions or neutral molecules represented as bound conglomerates of charges, and astrophysical gravitating masses. The rapidly convergent, expressed terms Bessel functions Kr(z), which decrease exponentially with z. force expressions integrated analytically give potential function, may be used Monte Carlo simulations. geometries considered are: (i) systems confined between two parallel walls, (ii) unconfined three-dimensional systems.