title: Harmonic bath averaged Hamiltonian: an efficient tool to capture quantum effects of large systems.
abstract: Starting from a reaction path Hamiltonian, a suitably reduced harmonic bath averaged Hamiltonian is derived by averaging over all the normal mode coordinates. Generalization of the harmonic bath averaged Hamiltonian to any dimensions are performed and the feasibility to use a linear reaction path/surface are investigated and discussed. By use of a harmonic bath averaged Hamiltonian, the tunneling splitting and proton transfer dynamics of malonaldehyde is briefly discussed and shows that the harmonic bath averaged Hamiltonian is an efficient tool to capture quantum effects in larger systems.
authors: State Key Laboratory of Quantum Optics and Quantum Optics Devices, Shanxi University, Taiyuan 030006, China. ygyang@sxu.edu.cn
authors: Yonggang
authors: Y
authors: Yang
authors: Xiaomeng
authors: X
authors: Liu
authors: Markus
authors: M
authors: Meuwly
authors: Liantuan
authors: L
authors: Xiao
authors: Suotang
authors: S
authors: Jia