Bit-Reversible Version of Milne’s Fourth-Order Time-Reversible Integrator for Molecular Dynamics

We point out that two of Milne’s fourth-order integrators are well-suited to bit-reversible simulations. The fourth-order method improves on the accuracy of Levesque and Verlet’s algorithm and simplifies the definition of the velocity v and energy e = (q2 + v2)=2. (We use this one-dimensional oscillator problem as an illustration throughout this paper). Milne’s integrator is particularly useful for the analysis of Lyapunov (exponential) instability in dynamical systems, including manybody molecular dynamics. We include the details necessary to the implementation of Milne’s Algorithms.

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Opracowanie ze środków MNiSW w ramach umowy 812/P-DUN/2016 na działalność upowszechniającą naukę (zadania 2017).