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| Main Authors: | , , |
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| Format: | Preprint |
| Published: |
2023
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2304.03528 |
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| _version_ | 1866910696608890880 |
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| author | Sun, Liang Li, Yuanbo Chen, Mohan |
| author_facet | Sun, Liang Li, Yuanbo Chen, Mohan |
| contents | Adopting an accurate kinetic energy density functional (KEDF) to characterize the noninteracting kinetic energy within the framework of orbital-free density functional theory (OFDFT) is challenging. We propose a new form of the non-local KEDF with a real-space truncation cutoff that satisfies the uniform electron gas limit and design KEDFs for simple metals and silicon. The new KEDFs are obtained by minimizing a residual function, which contains the differences in the total energy and charge density of several representative systems with respect to the Kohn-Sham DFT results. By systematically testing different cutoffs of the new KEDFs, we find that the cutoff plays a crucial role in determining the properties of metallic Al and semiconductor Si systems. We conclude that the new KEDF with a sufficiently long cutoff performs even better than some representative non-local KEDFs in some aspects, which sheds new light on optimizing the KEDFs in OFDFT to achieve better accuracy. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2304_03528 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Truncated Non-Local Kinetic Energy Density Functionals for Simple Metals and Silicon Sun, Liang Li, Yuanbo Chen, Mohan Computational Physics Materials Science Adopting an accurate kinetic energy density functional (KEDF) to characterize the noninteracting kinetic energy within the framework of orbital-free density functional theory (OFDFT) is challenging. We propose a new form of the non-local KEDF with a real-space truncation cutoff that satisfies the uniform electron gas limit and design KEDFs for simple metals and silicon. The new KEDFs are obtained by minimizing a residual function, which contains the differences in the total energy and charge density of several representative systems with respect to the Kohn-Sham DFT results. By systematically testing different cutoffs of the new KEDFs, we find that the cutoff plays a crucial role in determining the properties of metallic Al and semiconductor Si systems. We conclude that the new KEDF with a sufficiently long cutoff performs even better than some representative non-local KEDFs in some aspects, which sheds new light on optimizing the KEDFs in OFDFT to achieve better accuracy. |
| title | Truncated Non-Local Kinetic Energy Density Functionals for Simple Metals and Silicon |
| topic | Computational Physics Materials Science |
| url | https://arxiv.org/abs/2304.03528 |