Description
MULTIDYN 3.0 represents a substantial upgrade of the preceding version of the MULTIDYN package. The upgraded version has been developed at the IT4Innovations institute of the VSB - Technical University of Ostrava.
Alike previous implemenations, it has been designed for numerical simulations of mixed classical (nuclear) and quantum (electronic) dynamics of molecular complexes with many electronic states and transitions between them involved using various mean-field dynamical schemes (with the inclusion of quantum decoherence) and the classical trajectory approach. In contrast to previous versions, a general use (not only limited to rare-gas cluster cationic complexes) is possible with the electronic structure input taken from external quantum chemical libraries.
The code has been written in Fortran 90 and later and parallelized using the MPI protocol. It only requires LAPACK and BLAS as external numerical libraries. Note that the package is constantly under development.
A detailed description of the MULTIDYN 3.0 implementation and guidance for its usage is available from the developers by request. Please contact
Authors
- Stanislav Palacek, VSB - Technical University of Ostrava, (
This email address is being protected from spambots. You need JavaScript enabled to view it. ) - Rene Kalus, VSB - Technical University of Ostrava, (
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The package is maintained by IT4Innovations, VSB - Technical University of Ostrava.
Publications employing the MULTIDYN 3.0 code
- Plasma Source Sci. Technol. 31 (2022) 105004, S. Paláček et al.
- Plasma Source Sci. Technol. 32 (2023) 015007, S. Paláček et al.
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Available by request. Please contact
Acknowledgements
The code has been implemented under financial support of the Ministry of Education, Youth, and Sports of the Czech Republic, National Programme of Sustainability (NPS II, grant no. LQ1602) and the Large Infrastructures for Research, Experimental Development and Innovations project (grant no. LM2015070), and Students Grant Competition of the VSB-TUO. Financial support from the program of French-Czech collaboration (Barrande, grant no. 8J18FR031) is also warmly acknowledged.