A new method for numerical flux calculations in quantum molecular dynamics

✍ Scribed by Gil Katz; Roi Baer; Ronnie Kosloff

• Publisher: Elsevier Science
• Year: 1995
• Tongue: English
• Weight: 525 KB
• Volume: 239
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(95)00499-t

✦ Synopsis

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.