Direct summation of dipole-dipole interactions using the Wolf formalism

作者：Stenqvist Bjorn^*; Trulsson Martin; Abrikosov Alexei I; Lund Mikael

来源：Journal of Chemical Physics, 2015, 143(1): 014109.

DOI：10.1063/1.4923001

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 (R-c) and damping parameter (alpha). 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 alpha sigma < 1 and alpha R-c > 3 for reduced densities around rho* = 1 where sigma 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.

• 出版日期2015-7-7