Symplectic splitting operator methods for the time-dependent Schrodinger equation

J Chem Phys. 2006 Jun 21;124(23):234105. doi: 10.1063/1.2203609.

Abstract

We present a family of symplectic splitting methods especially tailored to solve numerically the time-dependent Schrodinger equation. When discretized in time, this equation can be recast in the form of a classical Hamiltonian system with a Hamiltonian function corresponding to a generalized high-dimensional separable harmonic oscillator. The structure of the system allows us to build highly efficient symplectic integrators at any order. The new methods are accurate, easy to implement, and very stable in comparison with other standard symplectic integrators.