Analysing MD

MD simulations contain various information about the system. Fluctuations and correlations in the ground state encode information about excitations (fluctuation-dissipation theorem) and transport (Einstein relation and also the Green-Kubo relations).

The velocity-velocity auto-correlation encodes the (anharmonic) vibrational modes, while the dipole auto-correlation contains information on the mode intensities. Both of these can be evaluated from the output of the code - more information to follow on this topic.