Parallelized simulation package Multidyn for HemiQuantal Dynamics with Multiscale Model

0385476 - ÚGN 2013 eng C - Conference Paper (international conference)
Janeček, Ivan - Kalus, R. - Gadéa, F. X. - Stachoň, M. - Janča, T. - Naar, P. - Premus, J.
Parallelized simulation package Multidyn for HemiQuantal Dynamics with Multiscale Model.
2011.
[Central European Symposium on Theoretical Chemistry /11./. Mariapfarr (AT), 25.09.2011-28.09.2011]
Institutional support: RVO:68145535
Keywords : molecular dynamics * atomic clusters * chemistry
Subject RIV: CB - Analytical Chemistry, Separation

New multiscale scheme for including radiative electronic transitions into original hemiquantal dynamics considering decoherence effects and using the interaction model based on the diatomic in molecules approach with spin-orbit coupling was prepared. The new model was tested on rare gas tetramers fragmentation after sudden ionization. Results of simulations by the multiscale scheme show that theory prediction moves significantly closer to the experimental data if the radiative decay is included in theoretical modeling.
Permanent Link: http://hdl.handle.net/11104/0214710