Recent content by freude3

Sometimes, depending on the background knowledge, it is useful to think in terms of the molecular orbital theory. In this case, the conduction band can be thought as a bunch of LUMO orbitals, while the valence band is a bunch of HOMO orbitals at zero Kelvins.

Thanks all for replies. Einstein Mcfly, you are right. Indeed, I am using Runge-Kutta solver. However, It seems, the numerical procedure is working correct. Could the problem be in the constant dephasing time which I have added artificiallyv (it is not following from the density matrix...

Hello everyone, I am trying to solve time-dependent Liouville-von-Neumann equations for the dynamics of an electron traveling between several coherently coupled states with constant dephasing time. I was very surprised receiving negative values for diagonal elements of the density matrix in...