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

  title={Kinetic energy density for open-shell systems: analysis and development of a novel technique},
  author={Priya Priya and Mainak Sadhukhan},
  journal={Molecular Physics},
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 naïvely 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… 

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