Integrating the TDSE Without Worry

Take a look at Garrett’s new paper on norm-preserving interpolation (NPI), our new scheme for computing time-derivative couplings.  NPI is designed to allow accurate integration of the time-dependent Schrodinger equation in spawning and surface hopping simulations even when the nonadiabatic coupling spikes on a timescale shorter than the simulation time step.  It is easy to implement and does not require analytic calculations of the non-adiabatic coupling matrix elements.

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