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We present an extension to the iterative Boltzmann inversion method togenerate coarse-grained models with three-body intramolecular potentials thatcan reproduce correlations in structural distribution functions. Thecoarse-grained structural distribution functions are computed using kerneldensity estimates to produce analytically differentiable distribution functionswith controllable smoothening via the kernel bandwidth parameters. Bicubicinterpolation is used to accurately interpolate the three-body potentialstrained by the method. To demonstrate this new approach, a coarse-grained modelof polyethylene is constructed in which each bead represents an ethylenemonomer. The resulting model reproduces the radial density function as well asthe joint probability distribution of bond-length and bond-angles sampled fromtarget atomistic simulations with only a 10% increase in the computational costcompared to models with independent bond-length and bond-angle potentials.Analysis of the predicted crystallization kinetics of the model developed bythe new approach reveals that the bandwidth parameters can be tuned toaccelerate the modeling of polymer crystallization. Specifically, computingtarget RDF with larger bandwidth slows down the secondary crystallization, andincreasing the bandwidth in $\theta$-direction of bond-length and bond-angledistribution reduces the primary crystallization rate.

KDE-Based Coarse-graining of Semicrystalline Systems with Correlated Three-body Intramolecular Interaction