title: Direct Wolf summation of a polarizable force field for silica.
abstract: We extend the Wolf direct, pairwise r(-1) summation method with spherical truncation to dipolar interactions in silica. The Tangney-Scandolo interatomic force field for silica takes regard of polarizable oxygen atoms whose dipole moments are determined by iteration to a self-consistent solution. With Wolf summation, the computational effort scales linearly in the system size and can easily be distributed among many processors, thus making large-scale simulations of dipoles possible. The details of the implementation are explained. The approach is validated by estimations of the error term and simulations of microstructural and thermodynamic properties of silica.
authors.affiliation: Institut für Theoretische und Angewandte Physik (ITAP), Universität Stuttgart, Pfaffenwaldring 57, 70550 Stuttgart, Germany. peter.brommer@itap.uni-stuttgart.de
authors.forename: Peter
authors.initials: P
authors.lastname: Brommer
authors.forename: Philipp
authors.initials: P
authors.lastname: Beck
authors.forename: Andreas
authors.initials: A
authors.lastname: Chatzopoulos
authors.forename: Franz
authors.initials: F
authors.lastname: Gähler
authors.forename: Johannes
authors.initials: J
authors.lastname: Roth
authors.forename: Hans-Rainer
authors.initials: HR
authors.lastname: Trebin