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arXiv:quant-ph/0005073 · Physica A Statistical Mechanics and its Applications

Perturbative method for generalized spectral decompositions

Roberto Laura, Mario Castagnino, R. Id Betán

Published Sep 1, 1999• 15 citations
arXivHTMLPDF
DOI
10.1016/s0378-4371(99)00215-0

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We investigated applications of the hierarchical equation of motion (HEOM) method to perform high order perturbation calculations of reduced quantum dynamics for a harmonic bath with arbitrary spectral densities. Three different schemes are used to decompose the bath spectral density into analytical forms that are suitable to the HEOM treatment: (1) The multiple Lorentzian mode model that can be obtained by numerically fitting the model spectral density. (2) The combined Debye and oscillatory Debye modes model that can be constructed by fitting the corresponding classical bath correlation function. (3) A new method that uses undamped harmonic oscillator modes explicitly in the HEOM formalism. Methods to extract system-bath correlations were investigated for the above bath decomposition schemes. We also show that HEOM in the undamped harmonic oscillator modes can give detailed information on the partial Wigner transform of the total density operator. Theoretical analysis and numerical simulations of the spin-Boson dynamics and the absorption line shape of molecular dimers show that the HEOM formalism for high order perturbations can serve as an important tool in studying the quantum dissipative dynamics in the intermediate coupling regime.
A general program to show quantum-classical correspondence for bound conservative integrable and chaotic systems is described. The method is applied to integrable systems and the nature of the approach to the classical limit, the cancellation of essential singularities, is demonstrated. The application to chaotic systems requires an understanding of classical Liouville eigenfunctions and a Liouville spectral decomposition, developed herein. General approaches to the construction of these Liouville eigenfunctions and classical spectral projectors in quantum and classical mechanics are discussed and are employed to construct Liouville eigenfunctions for classically chaotic systems. Correspondence for systems whose classical analogs are chaotic is discussed, based on this decomposition, in the following paper [Phys. Rev. A 54, 43 (1996)].