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Path Integral Monte Carlo Simulations in MolDyn Group
26.11.2019


Rajko Cosic, Technical University of Ostrava, République Tchèque.


Category: Séminaires de l'équipe CT


Lieu et heure: Salle N20bis, 3 eme étage, bâtiment Lavoisier, 11h.

Rajko Cosic

Dept. of Applied Mathematics and IT4 Innovations

National Supercomputing Center Vysok´a Skola B´a˘nsk´a (Technical University of Ostrava) ˇ

708 00 Ostrava-Poruba, Czech Republic

 

The aim of the presentation is to introduce the path integral Monte Carlo simulations done within the MolDyn group. First, the path integral formula is derived in both, physical and mathematical, ways. Then, the brief discussion about used algorithms is given followed by some examples of application. The connection with the artificial neural networks based potential energy surface evaluation will be discussed in the end to show a promising way to extend the potential of the method for large systems.

 

 








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