## Abstract

The flux of an evolving wavepacket is the definite time integral of its probability current density. A new method for calculating the flux, based on a Chebychev polynomial expansion of the quantum evolution operator is presented. The central point of the development is that the time integration of the current density is performed analytically, resulting in a scheme which eliminates additional numerical errors. Using this method, one benefits from both the time-dependent and time-independent frameworks of the dynamics. Furthermore, the method requires only a small modification to the existing Chebychev polynomial evolution code. Examples of performance and accuracy and an application to the calculation of recombinative desorption probabilities of N_{2} on Re are shown and discussed.

Original language | American English |
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Pages (from-to) | 230-236 |

Number of pages | 7 |

Journal | Chemical Physics Letters |

Volume | 239 |

Issue number | 4-6 |

DOIs | |

State | Published - 16 Jun 1995 |

### Bibliographical note

Funding Information:This research was supported by the German-Israel Foundation. The Fritz Haber Research Center is supported by the Minerva Gesellschaft fiir die Forschung, GmbH Miinchen, Germany.