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The Journal of Chemical Physics : Nonlinear quantum time correlation functions from centroid molecular dynamics and the maximum entropy method

By Francesco Paesani and Gregory A. Voth

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Book Id: WPLBN0002169494
Format Type: PDF eBook :
File Size: Serial Publication
Reproduction Date: 20 November 2008

Title: The Journal of Chemical Physics : Nonlinear quantum time correlation functions from centroid molecular dynamics and the maximum entropy method  
Author: Francesco Paesani and Gregory A. Voth
Volume: Issue : November 2008
Language: English
Subject: Science, Physics, Natural Science
Collections: Periodicals: Journal and Magazine Collection, The Journal of Chemical Physics Collection
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Publisher: American Institute of Physics

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And Gregory A. Vot, F. P. (n.d.). The Journal of Chemical Physics : Nonlinear quantum time correlation functions from centroid molecular dynamics and the maximum entropy method. Retrieved from http://community.worldjournals.org/


Description
Description: A new approach for the calculation of nonlinear quantum time correlation functions within the path-integral centroid dynamics formalism is presented. This approach combines information on the real-time dynamics obtained from centroid molecular dynamics with classical operators with information on the corresponding imaginary-time dynamics obtained from path-integral molecular dynamics. Nonlinear quantum correlation functions in the high and low temperature regimes computed for model potentials are in remarkably good agreement with the corresponding exact results, suggesting that the method represents an effective and accurate approach for the investigation of general quantum time correlation functions in systems with many degrees of freedom.

 
 


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