Journal of Chemical Physics, Vol.121, No.23, 11535-11541, 2004
Using preconditioned adaptive step size Runge-Kutta methods for solving the time-dependent Schrodinger equation
If the Hamiltonian is time dependent it is common to solve the time-dependent Schrodinger equation by dividing the propagation interval into slices and using an (e.g., split operator, Chebyshev, Lanczos) approximate matrix exponential within each slice. We show that a preconditioned adaptive step size Runge-Kutta method can be much more efficient. For a chirped laser pulse designed to favor the dissociation of HF the preconditioned adaptive step size Runge-Kutta method is about an order of magnitude more efficient than the time sliced method. (C) 2004 American Institute of Physics.