93 citations · 105 across the 2 of their papers we have counts for
5 papers
Classical interaction potentials for diverse materials from ab initio data: a review of potfit
Peter Brommer, Alexander Kiselev, Daniel Schopf +3
Force matching is an established technique to generate effective potentials for molecular dynamics simulations from first-principles data. This method has been implemented in the o…
Influence of polarizability on metal oxide properties studied by molecular dynamics simulations
Philipp Beck, Peter Brommer, Johannes Roth +1
We have studied the dependence of metal oxide properties in molecular dynamics (MD) simulations on the polarizability of oxygen ions. We present studies of both liquid and crystall…
Simulation of crack propagation in alumina with ab-initio based polarizable force field
Stephen Hocker, Philipp Beck, Siegfried Schmauder +2
We present an effective atomic interaction potential for crystalline alpha-Al2O3 generated by the program potfit. The Wolf direct, pairwise summation method with spherical truncati…
Ab initio based polarizable force field generation and application to liquid silica and magnesia
Philipp Beck, Peter Brommer, Johannes Roth +1
We extend the program potfit, which generates effective atomic interaction potentials from ab initio data, to electrostatic interactions and induced dipoles. The potential parametr…
Direct Wolf summation of a polarizable force field for silica
Peter Brommer, Philipp Beck, Andreas Chatzopoulos +3
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 tak…