Lyapunov instability of rigid diatomic molecules in three dimensions - a simpler method

TL;DR

This paper introduces a simplified, efficient method for calculating Lyapunov exponents in three-dimensional rigid diatomic molecules, enabling analysis of their chaotic behavior with less computational effort.

Contribution

A new, easy-to-implement algorithm for Lyapunov exponent calculation in 3D rigid diatomic molecules, tested across various conditions and compared with previous methods.

Findings

Lyapunov spectra obtained for 32 molecules under different conditions.

The new method is computationally inexpensive and straightforward to implement.

Results are consistent with previous studies, validating the approach.

Abstract

We present a new method to calculate Lyapunov exponents of rigid diatomic molecules in three dimensions (12N dimensional phase space). The spectra of Lyapunov exponents are obtained for 32 rigid diatomic molecules interacting through the Weeks-Chandler-Anderson(WCA) potential for various bond length and densities, and compared with those in Y.-H. Shin et al. [Phys. Rev. E 64, 041106 (2001)]. Our algorithm is easy to implement and total CPU time is relatively inexpensive.