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Updated: May 20, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Harmonic bath averaged Hamiltonian: an efficient tool to capture quantum effects of large systems
Yonggang Yang1, Xiaomeng Liu, Markus Meuwly
1State Key Laboratory of Quantum Optics and Quantum Optics Devices, Shanxi University, Taiyuan 030006, China. ygyang@sxu.edu.cn
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.
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