Direct Wolf summation of a polarizable force field for silica.
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.
Brommer
Peter
P
Institut für Theoretische und Angewandte Physik (ITAP), Universität Stuttgart, Pfaffenwaldring 57, 70550 Stuttgart, Germany. peter.brommer@itap.uni-stuttgart.de
Beck
Philipp
P
Chatzopoulos
Andreas
A
Gähler
Franz
F
Roth
Johannes
J
Trebin
Hans-Rainer
HR