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Updated: Jun 18, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Non-unique Hamiltonians for discrete symplectic dynamics
Liyan Ni1,2, Yihao Zhao1,2, Zhonghan Hu1,2
1Institute of Frontier Chemistry, School of Chemistry and Chemical Engineering, Shandong University, Qingdao 266237, People's Republic of China.
Abstract:
An outstanding property of any Hamiltonian system is the symplecticity of its flow, namely, the continuous trajectory preserves volume in phase space. Given a symplectic but discrete trajectory generated by a transition matrix applied at a fixed time-increment (τ > 0), it was generally believed that there exists a unique Hamiltonian producing a continuous trajectory that coincides at all discrete times (t = nτ with n integers) as long as τ is small enough. However, it is now exactly demonstrated that, for any given discrete symplectic dynamics of a harmonic oscillator, there exist an infinite number of real-valued Hamiltonians for any small value of τ and an infinite number of complex-valued Hamiltonians for any large value of τ. In addition, when the transition matrix is similar to a Jordan normal form with the supradiagonal element of 1 and the two identical diagonal elements of either 1 or -1, only one solution to the Hamiltonian is found for the case with the diagonal elements of 1, but no solution can be found for the other case.
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