What is ALFE-H? Active-Learning-Facilitated Effective Hamiltonian package (ALFE-H) is a package that implements the first-principles-based effective Hamiltonian for materials with perovskite-like structures (including oxides and halide perovskites). It mainly supports (i) highly automatic active-learning-based parametrization of the effective Hamiltonian with first-principles calculations; and (ii) Fast hybrid Monte Carlo (HMC) simulation and molecular dynamics (MD) simulation of large atomic structures at finite temperature and possibly finite electric field.
What can ALFE-H do? ALFE-H could calculate the structure stability, phase transition, dielectric properties, and other properties under finite temperature, electric field, pressure, and strain. The simulated structures could be as large as a supercell including more than 107 atoms.
For more information, please refer to our paper, preprint available at: Active learning of effective Hamiltonian for super-large-scale atomic structures (npj Computational Materials 11, 70 (2025))
How to obtain ALFE-H? The ALFE-H is free for non-commercial academic research use. To use this package, please fill the registration form below, and we will send you the link to download the codes in 1-2 days. ALFE-H Registration Form (nju.edu.cn)
Publications
This list summarizes some research articles published utilizing ALHE-H or its earlier version since 2014. 1 | Xingyue Ma, Mingxing Chen, Jun-Ming Liu, Di Wu, and Yurong Yang, Physical Review B 107, 184105 (2023). (Editors’ Suggestion) | 2 | Xingyue Ma, Yurong Yang, Laurent Bellaiche, and Di Wu, Physical Review B 105, 054104 (2022). | 3 | Sergei Prokhorenko, Yousra Nahas, Vivasha Govinden, Q. Zhang, Nagarajan Valanoor, and Laurent Bellaiche, Nature Communications 15, 412 (2024). | 4 | S. Prosandeev, C. Paillard, and L. Bellaiche, Physical Review Letters 132, 196901 (2024). | 5 | L. Gao, S. Prokhorenko, Y. Nahas, and L. Bellaiche, Physical Review Letters 132, 026902 (2024). | 6 | L. Gao, S. Prokhorenko, Y. Nahas, and L. Bellaiche, Physical Review Letters 131, 196801 (2023). | 7 | Wei Luo, Alireza Akbarzadeh, Yousra Nahas, Sergei Prokhorenko, and Laurent Bellaiche, Nature Communications 14, 7874 (2023). | 8 | Lu Han, C. Addiego, S. Prokhorenko, Meiyu Wang, Hanyu Fu, Y. Nahas, Xingxu Yan, Songhua Cai, Tianqi Wei, Yanhan Fang, Huazhan Liu, Dianxiang Ji, Wei Guo, Zhengbin Gu, Yurong Yang, Peng Wang, L. Bellaiche, Yanfeng Chen, Di Wu, Yuefeng Nie & Xiaoqing Pan, Nature 603, 63 (2022). | 9 | Peng Chen, Charles Paillard, Hong-Jian Zhao, Jorge Íñiguez, and Laurent Bellaiche, Nature Communications 13, 2566 (2022). | 10 | T. Bayaraa, C. Xu, and L. Bellaiche, Physical Review Letters 127, 217204 (2021). | 11 | S. Prosandeev, J. Grollier, D. Talbayev, B. Dkhil, and L. Bellaiche, Physical Review Letters 126, 027602 (2021). | 12 | T. Bayaraa, C. Xu, Y. Yang, H. Xiang, and L. Bellaiche, Physical Review Letters 125, 067602 (2020). | 13 | Lan Chen, Bin Xu, Yurong Yang, Laurent Bellaiche, Advanced Functional Materials 30, 1909496 (2020) | 14 | S. Omid Sayedaghaee, Bin Xu, Sergey Prosandeev, Charles Paillard, and L. Bellaiche, Physical Review Letters 122, 097601 (2019). | 15 | Lu Lu, Yousra Nahas, Ming Liu, Hongchu Du, Zhijun Jiang, Shengping Ren, Dawei Wang, Lei Jin, Sergei Prokhorenko, Chun-Lin Jia, and Laurent Bellaiche, Physical Review Letters 120, 177601 (2018).
| 16 | Sergey Prosandeev, Yurong Yang, Charles Paillard & L. Bellaiche, Npj Computational Materials 4, 8 (2018)
| 17 | Y. Nahas, S. Prokhorenko, I. Kornev, and L.Bellaiche, Physical Review Letters 119, 117601 (2017). | 18 | S. Prokhorenko, Y. Nahas, and L. Bellaiche, Physical Review Letters 118, 147601 (2017). | 19 | Yousra Nahas, Alireza Akbarzadeh, Sergei Prokhorenko, Sergey Prosandeev, Raymond Walter, Igor Kornev, Jorge Íñiguez, and Laurent Bellaiche, Nature Communications 8, 15944 (2017). | 20 | Bin Xu, Jorge Íñiguez, and Laurent Bellaiche, Nature Communications 8, 15682 (2017). | 21 | Y. Nahas, S. Prokhorenko, I. Kornev, and L. Bellaiche, Physical Review Letters 116, 127601 (2016). | 22 | J. Buhot, C. Toulouse, Y. Gallais, A. Sacuto, R. de Sousa, D. Wang, L. Bellaiche, M. Bibes, A. Barthélémy, A. Forget, D. Colson, M. Cazayous, and M-A., Physical Review Letters 115,267204 (2015). | 23 | Yousra Nahas, Sergei Prokhorenko, L. Louis, Z. Gui, I. Kornev, and Laurent Bellaiche, Nature Communications 6, 8542 (2015). | 24 | D. Wang, J. Hlinka, Alexei A. Bokov, Zuo-Guang Ye, Petr Ondrejkovic, J. Petzelt, and Laurent Bellaiche, Nature Communications 5, 5100 (2014). | 25 | Satadeep Bhattacharjee, Dovran Rahmedov, Dawei Wang, Jorge Íñiguez, and L. Bellaiche, Physical Review Letters 112, 147601 (2014). |
|