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

Publication ,  Journal Article
Sun, Z; Yang, W
Published in: The Journal of chemical physics
January 2011

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.

Duke Scholars

Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

January 2011

Volume

134

Issue

4

Start / End Page

041101

Related Subject Headings

  • Thermodynamics
  • Quantum Theory
  • Numerical Analysis, Computer-Assisted
  • Nonlinear Dynamics
  • Models, Chemical
  • Energy Transfer
  • Chemical Physics
  • Algorithms
  • 51 Physical sciences
  • 40 Engineering
 

Citation

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Sun, Z., & Yang, W. (2011). Communication: An exact short-time solver for the time-dependent Schrödinger equation. The Journal of Chemical Physics, 134(4), 041101. https://doi.org/10.1063/1.3549570
Sun, Zhigang, and Weitao Yang. “Communication: An exact short-time solver for the time-dependent Schrödinger equation.The Journal of Chemical Physics 134, no. 4 (January 2011): 041101. https://doi.org/10.1063/1.3549570.
Sun Z, Yang W. Communication: An exact short-time solver for the time-dependent Schrödinger equation. The Journal of chemical physics. 2011 Jan;134(4):041101.
Sun, Zhigang, and Weitao Yang. “Communication: An exact short-time solver for the time-dependent Schrödinger equation.The Journal of Chemical Physics, vol. 134, no. 4, Jan. 2011, p. 041101. Epmc, doi:10.1063/1.3549570.
Sun Z, Yang W. Communication: An exact short-time solver for the time-dependent Schrödinger equation. The Journal of chemical physics. 2011 Jan;134(4):041101.

Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

January 2011

Volume

134

Issue

4

Start / End Page

041101

Related Subject Headings

  • Thermodynamics
  • Quantum Theory
  • Numerical Analysis, Computer-Assisted
  • Nonlinear Dynamics
  • Models, Chemical
  • Energy Transfer
  • Chemical Physics
  • Algorithms
  • 51 Physical sciences
  • 40 Engineering