Written by Marcin Konowalczyk and Gabriel Moise. Timmel Group. University of Oxford; 2017
This script performs a representative Liouville von Neumann simulation by propagation of the density matrix. The quantum mechanical system used for simulation consists of three spins: electrons (A,B) and a nucleus (C). Only one of the electrons is coupled to the nucleus (A-C) with a hyperfine coupling specified by hfc. The system is also subject to an external magnetic fields specified by B0. The calculation runs for the time points specified by T.
The code is intended to be used to learn about the basics of spin chemistry, not as a tool for simulation. It is heavily commented. To use it one should go though it line-by-line to understand what it does.