System-Size Dependence of Diffusion Coefficients and Viscosities from Molecular Dynamics Simulations with Periodic Boundary Conditions

By In-Chul Yeh and, Gerhard Hummer. 2004

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Ring-polymer molecular dynamics: quantum effects in chemical dynamics from classical trajectories in an extended phase space. (2013, background): “The system-size effect, which was originally identified in classical simulations of dilute polymers (76) and neat liquids (77), arises from the hydrodynamic interaction of each particle with its periodic images.”
From Proteins to Perturbed Hamiltonians: A Suite of Tutorials for the GROMACS-2018 Molecular Simulation Package [Article v1.0] (2019, background): “In fact, the result obtained here is not truly D0, it is a size-dependent quantity termed DPBC per Yeh and Hummer [58], who derived a correction factor that can be applied to obtain the true value of D0 in periodic systems.”
Thermodynamics, structure, dynamics, and freezing of Mg2SiO4 liquid at high pressure (2008, methodology): “We account for finite size effects in the periodic system by applying a correction based on the Kirkwood–Riseman theory of polymer diffusion ( Yeh and Hummer, 2004; Zhang et al., 2004).”