Simple and general unitarity conserving numerical real time propagators of time dependent Schrödinger equation based on Magnus expansion (2312.01115v1)

Abstract: Magnus expansion provides a general way to expand the real time propagator of a time dependent Hamiltonian within the exponential such that the unitarity is satisfied at any order. We use this property and explicit integration of Lagrange interpolation formulas for the time dependent Hamiltonian within each time interval and derive approximations that preserve unitarity for the differential time evolution operators of general time dependent Hamiltonians. The resulting second order approximation is the same as using the average of Hamiltonians for two end points of time. We identify three fourth order approximations involving commutators of Hamiltonians at different times, and also derive a sixth order expression. Test of these approximations along with other available expressions for a two state time dependent Hamiltonian with sinusoidal time dependences provide information on relative performance of these approximations, and suggest that the derived expressions can serve as useful numerical tools for time evolution for time resolved spectroscopy, quantum control, quantum sensing, and open system quantum dynamics.