| Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation H Li, Z Wang, N Zou, M Ye, R Xu, X Gong, W Duan, Y Xu Nature Computational Science 2 (6), 367-377, 2022 | 157 | 2022 |
| General framework for E (3)-equivariant neural network representation of density functional theory Hamiltonian X Gong, H Li, N Zou, R Xu, W Duan, Y Xu Nature Communications 14 (1), 2848, 2023 | 83 | 2023 |
| Deep-learning electronic-structure calculation of magnetic superstructures H Li, Z Tang, X Gong, N Zou, W Duan, Y Xu Nature Computational Science 3 (4), 321-327, 2023 | 41 | 2023 |
| Deep-learning density functional perturbation theory H Li, Z Tang, J Fu, WH Dong, N Zou, X Gong, W Duan, Y Xu Physical Review Letters 132 (9), 096401, 2024 | 24 | 2024 |
| Efficient hybrid density functional calculation by deep learning Z Tang, H Li, P Lin, X Gong, G Jin, L He, H Jiang, X Ren, W Duan, Y Xu arXiv preprint arXiv:2302.08221, 2023 | 8 | 2023 |
| Generalizing deep learning electronic structure calculation to the plane-wave basis X Gong, SG Louie, W Duan, Y Xu Nature computational science, 1-9, 2024 | 4 | 2024 |
| A deep equivariant neural network approach for efficient hybrid density functional calculations Z Tang, H Li, P Lin, X Gong, G Jin, L He, H Jiang, X Ren, W Duan, Y Xu Nature Communications 15 (1), 8815, 2024 | 3 | 2024 |
| Deep-Learning Database of Density Functional Theory Hamiltonians for Twisted Materials T Bao, R Xu, H Li, X Gong, Z Tang, J Fu, W Duan, Y Xu arXiv preprint arXiv:2404.06449, 2024 | 1 | 2024 |
| Author Correction: Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation H Li, Z Wang, N Zou, M Ye, R Xu, X Gong, W Duan, Y Xu Nature Computational Science 4 (11), 876, 2024 | | 2024 |
| Deep learning density functional theory Hamiltonian in real space Z Yuan, Z Tang, H Tao, X Gong, Z Chen, Y Wang, H Li, Y Li, Z Xu, M Sun, ... arXiv preprint arXiv:2407.14379, 2024 | | 2024 |
| Accelerating electronic structure calculations using an E (3)-equivariant neural network X Gong, H Li, S Louie, W Duan, Y Xu Bulletin of the American Physical Society, 2024 | | 2024 |
| Dataset1 for" General framework for E (3)-equivariant neural network representation of density functional theory Hamiltonian" X Gong, H Li, N Zou, R Xu, W Duan, Y Xu (No Title), 2023 | | 2023 |
| Author Correction: Deep-learning electronic-structure calculation of magnetic superstructures H Li, Z Tang, X Gong, N Zou, W Duan, Y Xu Nature Computational Science 3 (6), 569, 2023 | | 2023 |
Wenhui DuanTsinghua University, Beijing, ChinaVerified email at tsinghua.edu.cn