Using the MCTDH wavepacket propagation method to describe multimode non-adiabatic dynamics

Graham Worth, HD Meyer, H Koeppel, LS Cederbaum, I Burghardt

Research output: Contribution to journalReview article

164 Citations (Scopus)


The MCTDH method has been used successfully to treat the non-adiabatic dynamics of a number of systems. These are hard problems due to the number of modes that need to be included in a calculation, and the strong coupling between the nuclear and electronic motion at conical intersections connecting electronic states in these systems. In this review, an overview or the basic theory of the method is given highlighting how it is able to treat larger systems than other quantum dynamics methods. The vibronic coupling model Hamiltonian is also described, which provides a good starting point for the description of these systems. Examples of calculations made and systems treated are given. Finally, a development of the basic MCTDH method in which some of the usual time-dependent basis functions are replaced by Gaussian wavepackets is Outlined. This method promises not only to treat larger systems, but to provide a consistent quantum-semiclassical framework.
Original languageEnglish
Pages (from-to)569-606
Number of pages38
JournalInternational Reviews in Physical Chemistry
Issue number3
Publication statusPublished - 1 Jul 2008


  • theoretical chemistry
  • quantum dynamics simulations
  • non-adiabatic population transfer
  • the MCTDH method
  • conical intersections


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