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.
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21 October 2010
Research Article|
October 15 2010
Efficient on the fly calculation of time correlation functions in computer simulations
Jorge Ramírez;
Jorge Ramírez
a)
1Departamento de Ingeniería Química, ETSI Industriales,
Technical University of Madrid
, José Gutiérrez Abascal 2, 28006 Madrid, Spain
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Sathish K. Sukumaran;
Sathish K. Sukumaran
2Graduate School of Science and Engineering,
Yamagata University
, 4-3-16 Jonan, Yonezawa, Yamagata 992-8510, Japan
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Bart Vorselaars;
Bart Vorselaars
3Department of Mathematics,
University of Reading
, Whiteknights, P.O. Box 220, Reading RG6 6AX, United Kingdom
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Alexei E. Likhtman
Alexei E. Likhtman
3Department of Mathematics,
University of Reading
, Whiteknights, P.O. Box 220, Reading RG6 6AX, United Kingdom
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a)
Electronic mail: jorge.ramirez@upm.es.
J. Chem. Phys. 133, 154103 (2010)
Article history
Received:
April 08 2010
Accepted:
August 31 2010
Citation
Jorge Ramírez, Sathish K. Sukumaran, Bart Vorselaars, Alexei E. Likhtman; Efficient on the fly calculation of time correlation functions in computer simulations. J. Chem. Phys. 21 October 2010; 133 (15): 154103. https://doi.org/10.1063/1.3491098
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