Abstract
Presented is an efficient numerical method for computing thermal rate constants for quantum systems with few, localized degrees of freedom. The starting point is the work of Miller, Schwartz and Tromp in which the rate constant is expressed in terms of an equilibrium flux-flux correlation function. The correlation function can be calculated very efficiently by using a combination of discrete momentum and coordinate representation. This saves time by replacing the matrix multiplications normally involved in evaluating propagators with fast Fourier transforms.
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