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Phase space features and statistical aspects of forward-backward semiclassical dynamics

Article Abstract:

The various issues related to the classical evolution of the quantized forward-backward semiclassical dynamics (FBSD) phase space density is discussed, and the validity of the detailed balance condition in model systems is examined. The findings indicate that the practical consequences of the inconsistent quantum-classical treatment generally is of minor significance and hence, specific tests for checking the accuracy of FBSD calculations in polyatomic systems is suggested.

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Combining the semiclassical initial value representation with centroid dynamics

Article Abstract:

A semiclassical initial value representation (SC-IVR) for centroid dynamics (CD) is derived and tested for some simple one-dimensional model potentials, thus attempting to provide a more accurate description of quantum time correlation functions (TCFs). The results reveals that for intermediate temperatures, SC-IVR-CD provides a more exact description of the coherent behavior of the quantum TCFs in comparison to centroid molecular dynamics (CMD).

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Evaluation of nonlinear quantum time correlation function within the centroid dynamics formulation

Article Abstract:

The method to evaluate nonlinear correlation functions is presented that is amenable to simple numerical computation. Two nonlinear correlation functions are evaluated for a model potential using this scheme and compared with results from exact quantum calculations.

Quantum theory, Quantum mechanics, Linear free energy relationship

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