Data for MCTDH on-the-fly: efficient grid-based quantum dynamics without pre-computed potential energy surfaces

Specifically, using a sum of low- dimensional Gaussian functions to represent the potential energy surface (PES), combined with a secondary fitting of the PES using singular value decomposition, we show how standard grid-based quantum dynamics methods can be dramatically accelerated without loss of accuracy.

This is demonstrated by on-the-fly sim- ulations (using both standard grid-based methods and MCTDH) of both proton transfer on the electronic ground state of salicylaldimine and the non-adiabatic dynamics of pyrazine<br><br>Individual datasets from Figures 1-5 are given in plain text