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A time-dependent method for computing thermal rate constants

✍ Scribed by Göran Wahnström; Horia Metiu

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
443 KB
Volume
134
Category
Article
ISSN
0009-2614

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✦ Synopsis

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. * Related formulations can be found in ref. [ 21.

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