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| Main Authors: | , , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2506.15393 |
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| _version_ | 1866909862105972736 |
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| author | Priya, Priya Panda, Anuvab Basu, Saswata Sadhukhan, Mainak |
| author_facet | Priya, Priya Panda, Anuvab Basu, Saswata Sadhukhan, Mainak |
| contents | 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. Majority of the existing efforts to construct an approximate kinetic energy density for atomic systems uses 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 model yields improper results emphasizing the need to change the leading-order term for the quest of kinetic energy densities of atoms and molecules. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2506_15393 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | An investigation into the nonconformity of homogeneous gas limit for kinetic energy density of atomic systems Priya, Priya Panda, Anuvab Basu, Saswata Sadhukhan, Mainak Chemical Physics 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. Majority of the existing efforts to construct an approximate kinetic energy density for atomic systems uses 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 model yields improper results emphasizing the need to change the leading-order term for the quest of kinetic energy densities of atoms and molecules. |
| title | An investigation into the nonconformity of homogeneous gas limit for kinetic energy density of atomic systems |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2506.15393 |