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.
Integrating the TDSE Without Worry
Comments are closed.
Levine Research Group at Stony Brook University 