We present a simple and efficient method for calculating symmetrized time correlation functions of neat quantum fluids. Using the pair-product approximation to each complex-time quantum mechanical propagator, symmetrized correlation functions are written in terms of a double integral for each degree of freedom with a purely positive integrand. At moderate temperatures and densities, where the pair-product approximation to the Boltzmann operator is sufficiently accurate, the method leads to quantitative results for the early time part of the correlation function. The method is tested extensively on liquid para-hydrogen at and used to obtain accurate quantum mechanical results for the initial segment of the symmetrized velocity autocorrelation function of this system, as well as the incoherent dynamic structure factor at certain momentum transfer values.
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Research Article| July 13 2006
Symmetrized correlation function for liquid para-hydrogen using complex-time pair-product propagators
Akira Nakayama, Nancy Makri; Symmetrized correlation function for liquid para-hydrogen using complex-time pair-product propagators. J. Chem. Phys. 14 July 2006; 125 (2): 024503. https://doi.org/10.1063/1.2209682
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