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Quantum-Classical Modeling of Chemical Phenomena
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Quantum-Classical Modeling of Chemical Phenomena
CSIC Building (#406),
Seminar Room 4122.
Directions: home.cscamm.umd.edu/directions
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Iterative Monte Carlo for quantum dynamics
Nancy Makri
University of Illinois
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Abstract:
An iterative Monte Carlo (IMC) path integral methodology for calculating time correlation functions will be presented. This method constitutes a stepwise evaluation of the path integral on a grid selected by a Monte Carlo procedure, circumventing the exponential growth of statistical error with increasing propagation time, while realizing the advantageous scaling of importance sampling in the grid selection and integral evaluation. Numerical results on multidimensional model systems over propagation up to 30 times the "thermal" time ℏ β/2 illustrate these features. |
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