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arXiv · 2302.08989

Frequency-dependent hydrodynamic finite size correction in molecular simulations reveals the long-time hydrodynamic tail

Laura Scalfi·Domenico Vitali·Henrik Kiefer·Roland R. Netz
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Abstract

Finite-size effects are challenging in molecular dynamics simulations because they have significant effects on computed static and dynamic properties, in particular diffusion constants, friction coefficients and time- or frequency-dependent response functions. We investigate the influence of periodic boundary conditions on the velocity autocorrelation function and the frequency-dependent friction of a particle in a fluid and show that the long-time behavior (starting at the picosecond timescale) is significantly affected. We develop an analytical correction allowing to subtract the periodic boundary condition effects. By this we unmask the power-law long-time tails of the memory kernel and the velocity autocorrelation function in liquid water and a Lennard-Jones fluid from rather small simulation boxes.

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Laura Scalfi, Domenico Vitali, Henrik Kiefer, Roland R. Netz. 2023-02-17. Frequency-dependent hydrodynamic finite size correction in molecular simulations reveals the long-time hydrodynamic tail. https://arxiv.org/abs/2302.08989

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