title: Communication: An exact short-time solver for the time-dependent Schrödinger equation.
abstract: The short-time integrator for propagating the time-dependent Schrödinger equation, which is exact to machine's round off accuracy when the Hamiltonian of the system is time-independent, was applied to solve dynamics processes. This integrator has the old Cayley's form [i.e., the Padé (1,1) approximation], but is implemented in a spectrally transformed Hamiltonian which was first introduced by Chen and Guo. Two examples are presented for illustration, including calculations of the collision energy-dependent probability passing over a barrier, and interaction process between pulse laser and the I(2) diatomic molecule.
authors.affiliation: Department of Chemistry, Duke University, Durham, North Carolina 27708, USA. zsun@dicp.ac.cn
authors.forename: Zhigang
authors.initials: Z
authors.lastname: Sun
authors.forename: Weitao
authors.initials: W
authors.lastname: Yang
mesh_terms: D000465:Algorithms; D004735:Energy Transfer; D008956:Models, Chemical; D017711:Nonlinear Dynamics; D009716:Numerical Analysis, Computer-Assisted; D011789:Quantum Theory; D013816:Thermodynamics