Resonance wavefunction, evolution

To follow the evolution of the electronic wavefunction, its spin density is computed, partitioned onto the atoms and can be decomposed in the space of the VB structures of the moat at each step of the simulation. One can then plot the electron dynamics trajectory on the moat diagram (Fig. 1) where the structures represent exclusively the nature of the electronic wavefunction in this case. Because each structure in Fig. 1 is a superposition of two resonance structures where the unpaired electron and the positive charge are interchanged, following the unpaired electron is equivalent to following the positive charge. This is how we monitor the hole dynamics. 

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