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<p>Developing a reliable kinetic energy density functional within orbital-free density-functional theory remains a long-standing challenge, particularly for atomic and molecular systems. A major difficulty lies in the absence of a systematic approach to accurately compute the kinetic energy density in such contexts. In our recent work, we introduced an analytical Green’s function-based framework to address this issue. The majority of the existing efforts to construct an approximate kinetic energy density for atomic systems use homogeneous electron gas as the bedrock of their formalism. In this work, we have shown by using a Pöschl–Teller potential that for realistic atomic potentials such a model yields improper results, emphasizing the need to change the leading-order term for the quest for kinetic energy densities of atoms and molecules.</p>

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An investigation into the nonconformity of homogeneous gas limit for kinetic energy density of atomic systems

  • 期刊论文

  • 发表日期：

    2025年12月16日

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  • Priya Priya,
  • Anuvab Panda,
  • Saswata Basu,
  • Mainak Sadhukhan

摘要

Developing a reliable kinetic energy density functional within orbital-free density-functional theory remains a long-standing challenge, particularly for atomic and molecular systems. A major difficulty lies in the absence of a systematic approach to accurately compute the kinetic energy density in such contexts. In our recent work, we introduced an analytical Green’s function-based framework to address this issue. The majority of the existing efforts to construct an approximate kinetic energy density for atomic systems use homogeneous electron gas as the bedrock of their formalism. In this work, we have shown by using a Pöschl–Teller potential that for realistic atomic potentials such a model yields improper results, emphasizing the need to change the leading-order term for the quest for kinetic energy densities of atoms and molecules.