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Abstract In this paper, we develop an optimal particle setup method for initial condition with Centroidal Voronoi Particle (CVP) dynamics, which combines the Centroidal Voronoi Tessellation (CVT) and Voronoi Particle (VP) concept. CVT optimizes the energy function in terms of compactness and consequently ensures the isotropy of particle distribution. The CVT configuration is computed by Lloyd's algorithm, which decreases the energy function monotonically. A physics-motivated model equation with tailored equation of state (EOS) is employed to relax the Voronoi particle system such that the convergent equilibrium matches the target configuration. The resulting particle distribution approximates the given analytical profiles of spatially adaptive density, smoothing-length and mass distribution with high interpolation accuracy. The level-set method is introduced to describe arbitrarily complex geometries. A set of Smoothed Particle Hydrodynamics (SPH) simulations is computed to demonstrate the performances of the proposed method. Without parameter tuning, good performance is obtained for presented benchmarks implying its promising potential. [ABSTRACT FROM AUTHOR]