Supercomputing for Industry


MULTIDYN has been developed at the University of Ostrava, the Institute of Geonics of the Academy of Sciences of the CR, and the VSB – Technical University of Ostrava in a close collaboration with the Heyrovsky Institute of Physical Chemistry, Prague, CR, and P. Sabatier University, Toulouse, FR. The package has been designed for numerical simulations of mixed classical nuclear and quantum electronic dynamics of atomic complexes with many electronic states and transitions between them involved. In the present version, several mean-field dynamical schemes with the inclusion of quantum decoherence have been implemented for the (semi)classical trajectory approach and parallelized over the trajectories using the MPI protocol. Presently implemented interaction models comprise cationic clusters of argon, krypton and xenon, and are based on extended semiempirical diatomics-in-molecules approaches with the inclusion of the spin-orbit coupling and leading many-body interaction terms. Plethora of non-adiabatic processes can be modeled in cationic rare-gas clusters combining the core code (MULTIDIS) with various preprocessing tools:

The code is written in Fortran 90 and version 2.0 has been parallelized using MPI. This version requires also LAPACK and BLAS libraries.