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Last Updated 2016-02-26


Movies of electron dynamics found here, just click on the images. All the plots are difference density plots, with the two colours marking positive/negative changes. Some of the movies have times in atomic units: 1 atomic unit = 0.0242 femtoseconds


I give the Hexatriene molecule, initially in the groundstate, a massive potential kick on the left. You can see the excitation relax into the rest of the molecule.

The bottom molecule is given some energy through a dipole kick. The energy transfers to the top molecule, then transfers back.


The system is an organic molecule connected to two chunks of gold. We start from ground state and apply a bias across the gold, and observe the resulting current flow.