Efficient computation of adiabatic populations in multi-mode Jahn-Teller systems through the use of effective vibrational modes
A highly efficient scheme for computing adiabatic electronic populations in multi-mode Jahn-Teller systems is presented. It relies on the transformation to an effective-mode vibrational basis in which the relevant quantities depend on the coordinates of a single mode only. In this way, the generally...
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| Main Authors: | , , , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
03 November 2011
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| In: |
The journal of chemical physics
Year: 2011, Volume: 135, Issue: 17, Pages: 1-10 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.3656686 |
| Online Access: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1063/1.3656686 Verlag, lizenzpflichtig, Volltext: https://aip.scitation.org/doi/10.1063/1.3656686 
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| Author Notes: | Behnam Nikoobakht, Horst Köppel, Etienne Gindensperger and Lorenz S. Cederbaum |
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| 520 | |a A highly efficient scheme for computing adiabatic electronic populations in multi-mode Jahn-Teller systems is presented. It relies on the transformation to an effective-mode vibrational basis in which the relevant quantities depend on the coordinates of a single mode only. In this way, the generally tedious numerical evaluation of high-dimensional integrals is avoided and replaced by one-dimensional integrations. The effective-mode scheme is applied to a variety of two-mode and three-mode Jahn-Teller systems and gives a typical speedup of about two to three orders of magnitude as compared to the direct evaluation of the adiabatic populations. The gain grows rapidly with the numbers of modes. | ||
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