A package to perform attosecond fully coupled quantum molecular dynamics.

This package propagates a 3D wavepacket on many electronic states, taking into account the coupling between states and the coupling with an external field.

We used this program to study the [2+2]photo-cycloaddition of norbornadiene, one of the most promising molecules to store solar or thermal energy.

We could study the events that follow the electronic excitation triggered by several different external pulses. The video shows the first 100 fs of a simulation where an infrared pulse creates a complex superposition of 4-5 electronic states. I represented the time evolution of the density matrix diagonal terms (squared) using isosurfaces along three internal coordinates.