title: Direct summation of dipole-dipole interactions using the Wolf formalism.
abstract: We present an expanded Wolf formalism for direct summation of long-range dipole-dipole interactions and rule-of-thumbs how to choose optimal spherical cutoff (Rc) and damping parameter (α). This is done by comparing liquid radial distribution functions, dipole-dipole orientation correlations, particle energies, and dielectric constants, with Ewald sums and the Reaction field method. The resulting rule states that ασ < 1 and αRc > 3 for reduced densities around ρ(∗) = 1 where σ is the particle size. Being a pair potential, the presented approach scales linearly with system size and is applicable to simulations involving point dipoles such as the Stockmayer fluid and polarizable water models.
authors.affiliation: Department of Theoretical Chemistry, Lund University, P.O. Box 124, SE-22100 Lund, Sweden.
authors.forename: Björn
authors.initials: B
authors.lastname: Stenqvist
authors.affiliation: Universite Paris-Sud, CNRS, LPTMS, UMR 8626, Orsay F-91405, France.
authors.forename: Martin
authors.initials: M
authors.lastname: Trulsson
authors.affiliation: Department of Physical Chemistry, Lund University, P.O. Box 124, SE-22100 Lund, Sweden.
authors.forename: Alexei I
authors.initials: AI
authors.lastname: Abrikosov
authors.affiliation: Department of Theoretical Chemistry, Lund University, P.O. Box 124, SE-22100 Lund, Sweden.
authors.forename: Mikael
authors.initials: M
authors.lastname: Lund