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Logowanie do System sprawozdań KDM

Numerical simulation of dynamic quantum systems

Kierownik projektu: Marta Łabuda

Politechnika Gdańska

Wydział Fizyki Technicznej i Matematyki Stosowanej

Gdańsk

Streszczenie projektu

The problem of collision of atoms is considered, taking into account the electronic structures of atoms and within the framework of a mixed classical and quantum description (quantum description for electrons, and classical one for nuclei). Using the variational principle, approximate equations for such a system are derived that describe the behavior of the system in the spirit of the Hartree-Fock equations. The derived equations are solved numerically and charge transport is studied in the interaction of colliding atoms. Calculations are performed on a supercomputer using parallel computations provided by the openmp and MPI libraries.

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