Theoretical and Computational Chemistry

Kinetic energy density for open-shell systems: Analysis and development of a novel technique



The quest for an approximate yet accurate kinetic energy density functional is central to the development of orbital-free density functional theory. While a recipe for closed-shell systems has been proposed earlier, we have shown that it cannot be naively extended to open-shell atoms. In this present work, we investigated the efficacy of an ad-hoc recipe to compute the kinetic energy densities for open-shell atoms by extending the methodology used for closed-shell systems. We have also analyzed the spin-dependent features of Pauli potentials derived from two previously devised enhancement factors. Further, we have proposed an alternate but exact methodology to systematically compute the kinetic energy density for atoms of arbitrary spin multiplicity.


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