Efficient on the fly calculation of time correlation functions in computer simulations.
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.
Departamento de Ingeniería Química, ETSI Industriales, Technical University of Madrid, José Gutiérrez Abascal 2, 28006 Madrid, Spain. jorge.ramirez@upm.es
Jorge
J
Ramírez
Sathish K
SK
Sukumaran
Bart
B
Vorselaars
Alexei E
AE
Likhtman