Evaluation of nonlinear quantum time correlation functions within the centroid dynamics formulation |
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| Authors: | Krishna Vinod Voth Gregory A |
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| Affiliation: | Center for Biophysical Modeling and Simulation and Department of Chemistry, University of Utah, 315 S, 1400 E, Room 2020, Salt Lake City, Utah 84112-0850, USA. |
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| Abstract: | A method to evaluate nonlinear centroid correlation functions is presented that is amenable to simple numerical computation. It can be implemented with the centroid molecular dynamics method for approximate quantum dynamics with no additional assumptions. Two nonlinear correlation functions are evaluated for a model potential using this scheme and compared with results from exact quantum calculations. |
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