Numerical simulation of photoexcited states of hydrated electron: model, numerical approach, parallel implementation, numerical results
Seminars
Date and Time: Friday, 19 May 2017, 11:00 AM
Venue: room 310, Laboratory of Information Technologies
Seminar topic: «Numerical simulation of photoexcited states of hydrated electron: model, numerical approach, parallel implementation, numerical results»
Speaker: A.V. Volokhova
Abstract:
A method and a complex of computer programs are developed for the numerical solution of the system of nonlinear partial differential equations describing a formation of the polaron states in condensed media. Parallel implementation is based on the MPI technique and on the utilizing of the partition algorithm.
Numerical simulation of the photoexcited states formation in water under the action of the ultraviolet range laser irradiation is carried out. Our approach allows one to reproduce the experimental data on the hydrated electrons formation. The model modified to account for the time-depended calculation of the width of the absorption band of the hydrated electron. This modification improves an agreement of numerical results with experimental data.