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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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Table of 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.