| Literature DB >> 21280676 |
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.Mesh:
Year: 2011 PMID: 21280676 PMCID: PMC3045215 DOI: 10.1063/1.3549570
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488