Molecular dynamics technique path-integral

The information available from the femtosecond optical techniques will be illustrated by recent results on electron trapping and solvation in aqueous media at room temperature. In pure liquid water, the existence of a precursor of hydrated state have been obtained by femtosecond absorption spectroscopy. These studies provide unique experimental basis for testing recent theoretical results obtained by newly developed techniques (Monte Carlo, molecular dynamics simulations, path integral) and to permit the obtention of a consistent picture of electron trapping and solvation in aqueous solutions. 

The dynamics of PAH and PAH related systems have been studied in the past mostly in the ground state, usually to compute vibrational spectra, and without considering the effects of nuclei quantum delocalisation. We have however seen in this review that a variety of methods can now to be used to include these effects. In particular, the path integral molecular dynamics approach, which has received a growing interest in the recent years and whose first applications to PAH like systems have recently appeared in the literature, could become a standard method in the next years. Explicit dynamics in the excited states would also be interesting to go beyond the search for conical interstection techniques to analyse relaxation of an excited system. 

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