Theoretical Chemistry Accounts

, Volume 116, Issue 1–3, pp 206–218 | Cite as

Quantized Hamilton Dynamics

  • Oleg V. PrezhdoEmail author
Regular Article


The paper describes the quantized Hamilton dynamics (QHD) approach that extends classical Hamiltonian dynamics and captures quantum effects, such as zero point energy, tunneling, decoherence, branching, and state-specific dynamics. The approximations are made by closures of the hierarchy of Heisenberg equations for quantum observables with the higher order observables decomposed into products of the lower order ones. The technique is applied to the vibrational energy exchange in a water molecule, the tunneling escape from a metastable state, the double-slit interference, the population transfer, dephasing and vibrational coherence transfer in a two-level system coupled to a phonon, and the scattering of a light particle off a surface phonon, where QHD is coupled to quantum mechanics in the Schrödinger representation. Generation of thermal ensembles in the extended space of QHD variables is discussed. QHD reduces to classical mechanics at the first order, closely resembles classical mechanics at the higher orders, and requires little computational effort, providing an efficient tool for treatment of the quantum effects in large systems.


Semiclassical dynamics Closure Heisenberg representation Extended phase space Gaussians 


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Copyright information

© Springer-Verlag 2005

Authors and Affiliations

  1. 1.Department of ChemistryUniversity of WashingtonSeattleUSA

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