Accurate evaluation of flux correlation functions

Rigorous results for the thermal rate constant can be obtained by a correct evaluation of (quantum) flux correlation functions. Thus, the flux-position correlation function (2.13), ( = 

Operating with corresponds to propagation in imaginary time. Thus, 

The central problem in direct reaction rate calculations is the evaluation of the trace. A straightforward calculation which employs a complete basis set , 0A to compute the trace. 

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