Efficient computation of adiabatic populations in multi-mode Jahn-Teller systems through the use of effective vibrational modes

• Verfasst von: Nikoobakht, Behnam [VerfasserIn]
• Verfasst von: Köppel, Horst [VerfasserIn]
• Verfasst von: Gindensperger, Etienne [VerfasserIn]
• Verfasst von: Cederbaum, Lorenz S. [VerfasserIn]
• Titel: Efficient computation of adiabatic populations in multi-mode Jahn-Teller systems through the use of effective vibrational modes
• Verf.angabe: Behnam Nikoobakht, Horst Köppel, Etienne Gindensperger and Lorenz S. Cederbaum
• E-Jahr: 2011
• Jahr: 03 November 2011
• Umfang: 10 S.
• Fussnoten: Gesehen am 28.09.2022
• Titel Quelle: Enthalten in: The journal of chemical physics
• Ort Quelle: Melville, NY : American Institute of Physics, 1933
• Jahr Quelle: 2011
• Band/Heft Quelle: 135(2011), 17, Artikel-ID 174110, Seite 1-10
• ISSN Quelle: 1089-7690
• DOI: doi:10.1063/1.3656686
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1817701738

Abstract

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.