Principals of simulation of ultrafast charge transfer in solution within the multichannel stochastic point-transition model

Published: 08-03-2017| Version 1 | DOI: 10.17632/ywd9cwzzx9.1
Alexey E. Nazarov,
Roman G. Fedunov,
Anatoly Ivanov


We introduce bsmKinetic, an implementation of the stochastic multichannel point-transition approach to simulation of the charge transfer kinetics in molecular systems with reorganization of many intramolecular high-frequency vibrational mode in solvents with several relaxation timescales. The software provides simulation of the charge transfer kinetics in the molecular systems with many electronic states involved in photochemical transformations. It also allows simulating the charge transfer occurring in both equilibrium and nonequilibrium regimes. bsmKinetic is open-source software distributed under the terms of the GPL without additional components. Software is implemented on multiple computing platforms. It exploits Matsumoto and Nishimura source code for pseudorandom number generator and a hierarchy of custom parallelization of the stochastic trajectories built on MPI.