lammps/examples/USER/eff/Auger-Adamantane775e8f3cc8f5lammm-master
lammps/examples/USER/eff/Auger-Adamantane
775e8f3cc8f5lammm-master
README
README
In the Auger process, a valence electron falls in to a core hole, which releases enough energy to eject another valence electron. Thus a state with two valence holes is created. Using eFF it is possible to track, for the first time, the continuous evolution of a core-hole state into a two-valence hole state, with full electron and nuclear dynamics included (Adamantane case). To simulate the dissociation dynamics of core-ionized adamantane, we proceed by deleting a core electron from the data.adamantane structure. An complete Adamantane molecule is also provided. Finite system.
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