209 citations · 700 across the 13 of their papers we have counts for
13 papers
Uncertainty quantification for classical effective potentials: an extension to potfit
Sarah Longbottom, Peter Brommer
Effective potentials are an essential ingredient of classical molecular dynamics (MD) simulations. Little is understood of the consequences of representing the complex energy lands…
A KIM-compliant potfit for fitting sloppy interatomic potentials: Application to the EDIP model for silicon
Mingjian Wen, Junhao Li, Peter Brommer +3
Fitted interatomic potentials are widely used in atomistic simulations thanks to their ability to compute the energy and forces on atoms quickly. However, the simulation results cr…
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…
Probing potential energy surface exploration strategies for complex systems
Gawonou Kokou N'Tsouaglo, Laurent Karim Béland, Jean-François Joly +3
The efficiency of minimum-energy configuration searching algorithms is closely linked to the energy landscape structure of complex systems. Here we characterize this structure by f…
Understanding long-time vacancy aggregation in iron: a kinetic activation-relaxation technique study
Peter Brommer, Laurent Karim Béland, Jean-François Joly +1
Vacancy diffusion and clustering processes in body-centered-cubic (bcc) Fe are studied using the kinetic activation-relaxation technique (k-ART), an off-lattice kinetic Monte Carlo…
Replenish and relax: explaining logarithmic annealing in disordered materials
Laurent Karim Béland, Yonathan Anahory, Dries Smeets +7
Fatigue and aging of materials are, in large part, determined by the evolution of the atomic-scale structure in response to strains and perturbations. This coupling between microsc…