期刊
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY
卷 27, 期 3, 页码 569-606出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/01442350802137656
关键词
quantum dynamics simulations; the MCTDH method; non-adiabatic population transfer; conical intersections; theoretical chemistry
资金
- Engineering and Physical Sciences Research Council [EP/E005691/1] Funding Source: researchfish
- EPSRC [EP/E005691/1] Funding Source: UKRI
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.
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