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

2022/08/01 by Priya Priya, Mainak Sadhukhan, Priya, Priya +1 · 1 citation
Engineering · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Machine Learning in Materials Science #Molecular Junctions and Nanostructures #Quantum Physics (quant-ph)

paper · pdf · doi:10.48550/arxiv.2208.06256

openalex publication_date 2022/08/01 · openalex created_date 2022/08/16 · openalex updated_date 2026/07/28

Abstract

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 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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