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Despite a large number of nonlocal kinetic energy density functionals (KEDFs)available for large-scale calculations, most of those nonlocal KEDFs designedfor the extended systems cannot be directly applied to isolated systems. Inthis manuscript, we proposed a generalized scheme to construct nonlocal KEDFsvia the local density approximation kernels and construct a family of KEDFs forsimulations of isolated systems within orbital-free density functional theory.The performance of KEDFs has been demonstrated by several clusters encompassingMg, Si and GaAs. The results show that our constructed KEDFs can achieve highnumerical accuracy and stability for random clusters, therefore, makingorbital-free density functional theory accessible for practical simulations ofisolated systems.

Nonlocal Kinetic Energy Density Functionals for Isolated Systems via Local Density Approximation Kernels