Projects
We are currently working on the following topics:
- Development of classical interatomic potentials for large-scale molecular dynamics simulations
- Development of visualization and analysis tools for “big data” obtained by atomistic computer simulations
Scientific codes developed in the group
- Open Visualisation Tool (together with OVITO GmbH)
OVITO
This program is a scientific visualization and analysis software for atomistic and particle simulation data. It helps scientists gain better insights into materials phenomena and physical processes. The program is freely available for all major platforms under an open source license. It has served in a growing number of computational simulation studies as a powerful tool to analyze, understand and illustrate simulation results.
- Fitting of Interatomic Potentials (together with P. Erhart, Chalmers U)
ATOMICREX
This program is a versatile tool for the construction of advanced atomistic models. It is written in C++ and Python. It was primarily developed to fit interatomic potential models. Thanks to its flexible generic structure its application range, however, is much larger. In a general sense, it allows one to develop models that describe a given property as a function of an atomic (or atom-like) configuration. The property in question can be scalar or vectorial in nature, and could represent e.g., total energies and forces, or eventually electronic eigen energies.
