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

Jorge Ramírez¹, Sathish K Sukumaran, Bart Vorselaars

¹Departamento de Ingeniería Química, ETSI Industriales, Technical University of Madrid, José Gutiérrez Abascal 2, 28006 Madrid, Spain. jorge.ramirez@upm.es

The Journal of Chemical Physics

|October 26, 2010

Summary

The multiple-tau correlator method efficiently calculates time correlation functions in computer simulations. This approach reduces computational demands for systems with long dynamics, improving simulation efficiency.

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Area of Science:

Computational physics
Materials science
Statistical mechanics

Background:

Time correlation functions are crucial for understanding physical system dynamics.
Current simulation methods struggle with systems exhibiting dynamics over wide timescales, demanding excessive resources.
Efficient calculation of these functions is vital for advancing molecular dynamics and materials simulations.

Purpose of the Study:

To introduce and detail the multiple-tau correlator method for efficient on-the-fly calculation of time correlation functions.
To demonstrate the method's efficacy in reducing computational time and memory requirements.
To extend the method for calculating mean-square particle displacements and dynamic structure factors.

Main Methods:

The multiple-tau correlator technique is applied for real-time calculation of time correlation functions.
Error analysis is performed to estimate the accuracy of the multiple-tau correlator.
The method is adapted for computing mean-square particle displacements and dynamic structure factors.

Main Results:

The multiple-tau correlator significantly reduces computational cost for simulating systems with long dynamics.
The method offers tunable accuracy, allowing optimization for specific simulation needs.
Derived error estimates provide a quantitative understanding of the method's precision.

Conclusions:

The multiple-tau correlator method presents an efficient and accurate alternative for calculating time correlation functions in computer simulations.
Its application can be extended to analyze particle displacements and dynamic structure factors.
Adoption of this method, proven in light scattering experiments, could enhance computational simulation practices.