Machine Learning Band Gap Predictions: Linking Quasiparticle Self-Consistent GW and LDA-Derived Partial Density of States
Fuente:
arXiv
Saved in:
| Main Authors: | , , , , , |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866915409345642496 |
|---|---|
| author | Tankano, Shota Kotani, Takao Obata, Masao Sato, Kazunori Saito, Harutaka Oda, Tatsuki |
| author_facet | Tankano, Shota Kotani, Takao Obata, Masao Sato, Kazunori Saito, Harutaka Oda, Tatsuki |
| contents | Accurately calculating band gaps for given crystal structures is highly desirable. However, conventional first-principles calculations based on density functional theory (DFT) within the local density approximation (LDA) fail to predict band gaps accurately. To address this issue, the quasi-particle self-consistent GW (QSGW) method is often employed as it is one of the most reliable theoretical approaches for predicting band gaps. Despite its accuracy, QSGW requires significant computational resources. To overcome this limitation, we propose combining QSGW with machine learning. In this study, we applied QSGW to 1,516 materials from the Materials Project [https://materialsproject.org/] and used machine learning to predict QSGW band gaps as a function of the partial density of states (PDOS) in LDA. Our results demonstrate that the proposed model significantly outperforms linear regression approaches with linearly-independent descriptor generation [https://github.com/Hitoshi-FUJII/LIDG]. This model is a prototype for predicting material properties based on PDOS. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2507_19189 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Machine Learning Band Gap Predictions: Linking Quasiparticle Self-Consistent GW and LDA-Derived Partial Density of States Tankano, Shota Kotani, Takao Obata, Masao Sato, Kazunori Saito, Harutaka Oda, Tatsuki Materials Science Accurately calculating band gaps for given crystal structures is highly desirable. However, conventional first-principles calculations based on density functional theory (DFT) within the local density approximation (LDA) fail to predict band gaps accurately. To address this issue, the quasi-particle self-consistent GW (QSGW) method is often employed as it is one of the most reliable theoretical approaches for predicting band gaps. Despite its accuracy, QSGW requires significant computational resources. To overcome this limitation, we propose combining QSGW with machine learning. In this study, we applied QSGW to 1,516 materials from the Materials Project [https://materialsproject.org/] and used machine learning to predict QSGW band gaps as a function of the partial density of states (PDOS) in LDA. Our results demonstrate that the proposed model significantly outperforms linear regression approaches with linearly-independent descriptor generation [https://github.com/Hitoshi-FUJII/LIDG]. This model is a prototype for predicting material properties based on PDOS. |
| title | Machine Learning Band Gap Predictions: Linking Quasiparticle Self-Consistent GW and LDA-Derived Partial Density of States |
| topic | Materials Science |
| url | https://arxiv.org/abs/2507.19189 |