IEP/Forschung/Surfaces

HASlib (close coupling algorithm)

Python / jupyter interface for the analysis of helium atom scattering measurements and quantum mechnanical scattering calculations based on the close coupling algorithm.

Monte Carlo simulations

KiMCaSD - Kinetic Monte Carlo for Surface Diffusion

KiMCaSD simulator is a kinetic Monte Carlo simulation, employing a modified form of the Metropolis algorithm in order to give insight into the mechanism of adsorbate interactions during surface diffusion.  The code is available from https://doi.org/10.5281/zenodo.3240428 under the GNU/GPL-3.0 license.

 

Molecular dynamics simulations

PIGLE (Particles Interacting in Generalized Langevin Equation simulator) has been developed in the SMF (surfaces microstructure and fracture) group at the University of Cambridge

PIGLE is a simulator for the dynamics of multi species interacting particles responding to a 4D potential energy surface (3 spatial dimensions and one dimension for rigid body rotations), obeying to the generalized Langevin Equation.