A new method for numerical flux calculations in quantum molecular dynamics

Gil Katz*, Roi Baer, Ronnie Kosloff

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

15 Scopus citations


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 N2 on Re are shown and discussed.

Original languageAmerican English
Pages (from-to)230-236
Number of pages7
JournalChemical Physics Letters
Issue number4-6
StatePublished - 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.


Dive into the research topics of 'A new method for numerical flux calculations in quantum molecular dynamics'. Together they form a unique fingerprint.

Cite this