Optimized Monte Carlo sampling in forward–backward semiclassical dynamics
✍ Scribed by Jeb Kegerreis; Nancy Makri
- Publisher
- John Wiley and Sons
- Year
- 2007
- Tongue
- English
- Weight
- 269 KB
- Volume
- 28
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
Abstract
Forward–backward semiclassical dynamics (FBSD) provides a rigorous and powerful methodology for calculating time correlation functions in condensed phase systems characterized by substantial quantum mechanical effects associated with zero‐point motion, quantum dispersion, or identical particle exchange symmetries. The efficiency of these simulations arises from the use of classical trajectories to capture all dynamical information. However, full quantization of the density operator makes these calculations rather expensive compared to fully classical molecular dynamics simulations. This article discusses the convergence properties of various correlation functions and introduces an optimal Monte Carlo sampling scheme that leads to a significant reduction of statistical error. A simple and efficient procedure for normalizing the FBSD results is also discussed. Illustrative examples on model systems are presented. © 2007 Wiley Periodicals, Inc. J Comput Chem 28: 818–824, 2007