Efficient on the fly calculation of time correlation functions in computer simulations
Efficient on the fly calculation of time correlation functions in computer simulations
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DOI：
10.1063/1.3491098
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发表时间：
2010-10-21
影响因子：
4.4
通讯作者：
Likhtman, Alexei E.
中科院分区：
文献类型：
--
作者：
Ramirez, Jorge;Sukumaran, Sathish K.;Likhtman, Alexei E.
时间关联函数产生关于物理系统动力学的深刻信息，因此经常在计算机模拟中计算。对于动态范围很大的系统，目前使用的方法需要大量的计算机时间和内存。在本文中，我们讨论了在计算机模拟过程中有效地计算飞行中精确的时间相关函数的多重tau相关器方法。就计算要求而言，多个tau相关器是有效的，并且可以调到所需的精度水平。此外，我们还推导了使用多重tau相关器引起的误差的估计，并将其推广到均方粒子位移和动态结构因子的计算中。在硬件实现中，这里描述的方法通常用于光散射实验，但尚未在计算机模拟中得到广泛使用。(C)2010年美国物理研究所。[DOI：10.1063/1.3491098]
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. (C) 2010 American Institute of Physics. [doi:10.1063/1.3491098]