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

By Priya Priya and Mainak Sadhukhan at
LogoIndian Institute of Technology Kanpur
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... Show more
August 2, 2022
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