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Communication: An exact short-time solver for the time-dependent Schrodinger 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.

SUBMITTER: Sun Z 

PROVIDER: S-EPMC3045215 | biostudies-other | 2011 Jan

REPOSITORIES: biostudies-other

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