Computation of the temperature dependence of the heat capacity of complex molecular systems using random color noise

Details Computation of the temperature dependence of the heat capacity of complex molecular systems using random color noise Computation of the temperature dependence of the heat capacity of complex molecular systems using random color noise

2008-04-04

arxiv.org/abs/0804.0667v1

Physics

Computational Physics

11 pages, 5 figures

Scientific paper

10.1103/PhysRevE.78.066702

We propose a new method for computing the temperature dependence of the heat capacity in complex molecular systems. The proposed scheme is based on the use of the Langevin equation with low frequency color noise. We obtain the temperature dependence of the correlation time of random noises, which enables to model the partial thermalization of high-frequency vibrations, which is a pure quantum effect. By applying the method to carbon nanotubes, we show that the consideration of the color noise in the Langevin equation allows to reproduce the temperature evolution of the specific heat with good accuracy.

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