BOPFOX

The BOPfox program provides an implementation of real-space analytic BOPs and reciprocal-space TB. The analytic BOP implementation provides linear scaling of the computation time for energies and forces with the number of atoms. The different parallelisations of BOPfox allow to run the calculations with optimum use of the hardware resources for a given problem size. The program can be compiled as standalone program or as library with an API for linking with an external software

Primary location: Bochum