44 citations · 57 across the 4 of their papers we have counts for
4 papers
Kinetic Activation-Relaxation Technique and Self-Evolving Atomistic Kinetic Monte Carlo: Comparison of on-the-fly kinetic Monte Carlo algorithms
Laurent K Béland, Yuri Osetskiy, Roger Stoller +1
We present a comparison of the kinetic Activation-Relaxation Technique (k-ART) and the Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC), two off-lattice, on-the-fly kinetic Mon…
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…
Strain effect and intermixing at the Si surface: A hybrid quantum and molecular mechanics study
Laurent Karim Béland, Eduardo Machado-Charry, Pascal Pochet +1
We investigate Ge mixing at the Si(001) surface and characterize the Si(001) reconstruction by means of hybrid quantum and molecular mechanics calculations (QM/MM). Avo…
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…