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The development of kinetic energy (KE) functionals is one of the currentchallenges in density functional theory (DFT). The Yukawa non-local KEfunctionals [Phys. Rev. B 103, 155127 (2021)] have been shown to describeaccurately the Lindhard response of the homogeneous electron gas (HEG) directlyin the real space, without any step in the reciprocal space. However, theYukawa kernel employs an exponential function which cannot be efficientlyrepresented in conventional Gaussian-based quantum chemistry codes. Here, wepresent an expansion of the Yukawa kernel in Gaussian functions. We show thatfor the HEG this expansion is independent of the electronic density, and thatfor general finite systems the accuracy can be easily tuned. Finally, wepresent results for atomistic sodium clusters of different sizes, showing thatsimple Yukawa functionals can give superior accuracy as compared to semilocalfunctionals.

Gaussian expansion of Yukawa non-local kinetic energy functionals: application to metal clusters