Journal of Chemical Physics, Vol.104, No.18, 7099-7112, 1996
Symplectic Integrators Tailored to the Time-Dependent Schrodinger-Equation
We discuss and illustrate how symplectic integrators can be tailored to solve the time-dependent Schrodinger equation, yielding a large new family of wave packet propagation methods. These methods are interesting because of their algorithmic simplicity and minimal storage requirements. A variety of such methods are obtained. Calculations and comparisons with various other methods are presented for a one-dimensional Morse oscillator and a three-dimensional unimolecular dissociation problem.
Keywords:QUANTUM-MECHANICS;SEMICLASSICAL IMPLICATIONS;HAMILTONIAN-FORMULATION;MOLECULAR-DYNAMICS;SCATTERING;RESONANCES;EVOLUTION