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.
Bibliographical noteFunding 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.