SUR is the simplest symplectic propagator applicable to quantum wavepacket propagation in the energy representation. We decompose the algorithm into unimodular modules that allow the implementation of complex, time-varying matrix elements. This allows the algorithm to be applied to the propagation of wavepackets coupled to a time-varying classical external field, without changing the scaling of the computational time with system size. An adaptive time step version of the algorithm is implemented.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry