The occupation dependent DFT-1/2 method
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arXiv
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| Auteurs principaux: | , , , , |
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| Format: | Preprint |
| Publié: |
2025
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| _version_ | 1866918085291671552 |
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| author | Yang, Shengxin Shi, Jiangzhen Xue, Kan-Hao Yuan, Jun-Hui Miao, Xiangshui |
| author_facet | Yang, Shengxin Shi, Jiangzhen Xue, Kan-Hao Yuan, Jun-Hui Miao, Xiangshui |
| contents | There has been a high demand in rectifying the band gap under-estimation problem in density functional theory (DFT), while keeping the computational load at the same level as local density approximation. DFT-1/2 and shell DFT-1/2 are useful attempts, as they correct the spurious electron self-interaction through the application of self-energy potentials, which pull down the valence band. Nevertheless, the self-energy potential inevitably disturbs the conduction band, and these two methods fail for semiconductors whose hole and electron are entangled in the same shell-like regions. In this work, we introduce the occupation-dependent DFT-1/2 method, where conduction band states are not subject to the additional self-energy potential disturbance. This methodology works for difficult cases such as $\text{Li}_2\text{O}_2$, $\text{Cu}_2\text{O}$ and two-dimensional semiconductors. Using a shell-like region for the self-energy potential, and allowing for downscaling of the atomic self-energy potential (with an $A$ < 1 factor), the occupation-dependent shell DFT+$A$-1/2 method yields more accurate conduction band and valence band edge levels for monolayer $\text{MoS}_2$, compared with the computationally demanding hybrid functional approach. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2507_04804 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | The occupation dependent DFT-1/2 method Yang, Shengxin Shi, Jiangzhen Xue, Kan-Hao Yuan, Jun-Hui Miao, Xiangshui Materials Science Computational Physics There has been a high demand in rectifying the band gap under-estimation problem in density functional theory (DFT), while keeping the computational load at the same level as local density approximation. DFT-1/2 and shell DFT-1/2 are useful attempts, as they correct the spurious electron self-interaction through the application of self-energy potentials, which pull down the valence band. Nevertheless, the self-energy potential inevitably disturbs the conduction band, and these two methods fail for semiconductors whose hole and electron are entangled in the same shell-like regions. In this work, we introduce the occupation-dependent DFT-1/2 method, where conduction band states are not subject to the additional self-energy potential disturbance. This methodology works for difficult cases such as $\text{Li}_2\text{O}_2$, $\text{Cu}_2\text{O}$ and two-dimensional semiconductors. Using a shell-like region for the self-energy potential, and allowing for downscaling of the atomic self-energy potential (with an $A$ < 1 factor), the occupation-dependent shell DFT+$A$-1/2 method yields more accurate conduction band and valence band edge levels for monolayer $\text{MoS}_2$, compared with the computationally demanding hybrid functional approach. |
| title | The occupation dependent DFT-1/2 method |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2507.04804 |