Abstract
Scalable numerical solutions to the time dependent Schrodinger equation remain an outstanding goal in theoretical chemistry. Here we present a method which utilises recent breakthroughs in signal processing to consistently adapt a dictionary of basis functions to the dynamics of the system. We show that for two low-dimensional model problems the size of the basis set does not grow quickly with time and appears only weakly dependent on dimensionality. The generality of this finding remains to be seen. The method primarily uses energies and gradients of the potential, opening the possibility for its use in on-the-fly ab initio quantum wavepacket dynamics.
Acknowledgements
This material is based upon work supported by the U.S. Department of Energy Office of Science National Quantum Information Science Research Centers as part of the Q-NEXT centre. Partial support was also provided by the AMOS programme of the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division.
Disclosure statement
No potential conflict of interest was reported by the author(s).