The Generalized Coherent State ansatz: Application to quantum electron-vibrational dynamics
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- 作者：Raffaele Borrellia ; raffaele.borrelli@unito.it ; Maxim F. Gelinb
- 刊名：Chemical Physics
- 出版年：2016
- 出版时间：20 December 2016
- 年：2016
- 卷：481
- 期：Complete
- 页码：91-98
- 全文大小：460 K
- 卷排序：481
文摘
A new ansatz for molecular vibronic wave functions based on a superposition of time-dependent Generalized Coherent States is developed and analysed. The methodology is specifically tailored to describe the time evolution of the wave function of a system in which several interacting electronic states are coupled to a bath of harmonic oscillators. The equations of motion for the wave packet parameters are obtained by using the Dirac–Frenkel time-dependent variational principle. The methodology is used to describe the quantum dynamical behavior of a model polaron system and its scaling and convergence properties are discussed and compared with numerically exact results.