Efficient on the fly calculation of time correlation functions in computer simulations

Ramírez, Jorge and Sukumaran, Sathish K. and Vorselaars, Bart and Likhtman, Alexei E. (2010) Efficient on the fly calculation of time correlation functions in computer simulations. The Journal of Chemical Physics, 133 (15). p. 154103. ISSN 0021-9606

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Item Type:Article
Item Status:Live Archive

Abstract

Time correlation functions yield profound information about the dynamics of a physical system and hence are frequently calculated in computer simulations. For systems whose dynamics span a wide range of time, currently used methods require significant computer time and memory. In this paper, we discuss the multiple-tau correlator method for the efficient calculation of accurate time correlation functions on the fly during computer simulations. The multiple-tau correlator is efficacious in terms of computational requirements and can be tuned to the desired level of accuracy. Further, we derive estimates for the error arising from the use of the multiple-tau correlator and extend it for use in the calculation of mean-square particle displacements and dynamic structure factors. The method described here, in hardware implementation, is routinely used in light scattering experiments but has not yet found widespread use in computer simulations.

Keywords:Correlation function, Computer simulation, Brownian Dynamics
Subjects:F Physical Sciences > F170 Physical Chemistry
F Physical Sciences > F162 Polymer Chemistry
F Physical Sciences > F320 Chemical Physics
Divisions:College of Science > School of Mathematics and Physics
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ID Code:18229
Deposited On:05 Aug 2015 15:16

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