Evidence for photogenerated intermediate hole polarons in ZnO H Sezen, H Shang, F Bebensee, C Yang, M Buchholz, A Nefedov, ... Nature communications 6 (1), 6901, 2015 | 66 | 2015 |

Lattice dynamics calculations based on density-functional perturbation theory in real space H Shang, C Carbogno, P Rinke, M Scheffler Computer Physics Communications 215, 26-46, 2017 | 62 | 2017 |

Ultrafast multiphoton pump-probe photoemission excitation pathways in rutile A Argondizzo, X Cui, C Wang, H Sun, H Shang, J Zhao, H Petek Physical Review B 91 (15), 155429, 2015 | 52 | 2015 |

All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT H Shang, N Raimbault, P Rinke, M Scheffler, M Rossi, C Carbogno New Journal of Physics 20 (7), 073040, 2018 | 47 | 2018 |

HONPAS: A linear scaling open‐source solution for large system simulations X Qin, H Shang, H Xiang, Z Li, J Yang International Journal of Quantum Chemistry 115 (10), 647-655, 2015 | 40 | 2015 |

Linear scaling electronic structure calculations with numerical atomic basis set H Shang, H Xiang, Z Li, J Yang International Reviews in Physical Chemistry 29 (4), 665-691, 2010 | 35 | 2010 |

Large-scale simulation of quantum computational chemistry on a new sunway supercomputer H Shang, L Shen, Y Fan, Z Xu, C Guo, J Liu, W Zhou, H Ma, R Lin, Y Yang, ... SC22: International Conference for High Performance Computing, Networking …, 2022 | 28 | 2022 |

Implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals: Basis function fitting and integral screening H Shang, Z Li, J Yang The Journal of chemical physics 135 (3), 2011 | 28 | 2011 |

Implementation of exact exchange with numerical atomic orbitals H Shang, Z Li, J Yang The Journal of Physical Chemistry A 114 (2), 1039-1043, 2010 | 25 | 2010 |

Controlled synthesis and Raman study of a 2D antiferromagnetic P-type semiconductor: α-MnSe N Li, L Zhu, H Shang, F Wang, Y Zhang, Y Yao, J Wang, X Zhan, F Wang, ... Nanoscale 13 (14), 6953-6964, 2021 | 23 | 2021 |

Coupled Electronic and Anharmonic Structural Dynamics for Carrier Self‐Trapping in Photovoltaic Antimony Chalcogenides W Tao, L Zhu, K Li, C Chen, Y Chen, Y Li, X Li, J Tang, H Shang, H Zhu Advanced Science 9 (25), 2202154, 2022 | 19 | 2022 |

Extreme-scale *ab initio* quantum raman spectra simulations on the leadership HPC system in ChinaH Shang, F Li, Y Zhang, L Zhang, Y Fu, Y Gao, Y Wu, X Duan, R Lin, X Liu, ... Proceedings of the International Conference for High Performance Computing …, 2021 | 19 | 2021 |

Influence of high-energy local orbitals and electron-phonon interactions on the band gaps and optical absorption spectra of hexagonal boron nitride T Shen, XW Zhang, H Shang, MY Zhang, X Wang, EG Wang, H Jiang, ... Physical Review B 102 (4), 045117, 2020 | 17 | 2020 |

SW_Qsim: A minimize-memory quantum simulator with high-performance on a new sunway supercomputer F Li, X Liu, Y Liu, P Zhao, Y Yang, H Shang, W Sun, Z Wang, E Dong, ... Proceedings of the International Conference for High Performance Computing …, 2021 | 16 | 2021 |

OpenKMC: a KMC design for hundred-billion-atom simulation using millions of cores on Sunway Taihulight K Li, H Shang, Y Zhang, S Li, B Wu, D Wang, L Zhang, F Li, D Chen, ... Proceedings of the International Conference for High Performance Computing …, 2019 | 16 | 2019 |

Towards practical and massively parallel quantum computing emulation for quantum chemistry H Shang, Y Fan, L Shen, C Guo, J Liu, X Duan, F Li, Z Li npj Quantum Information 9 (1), 33, 2023 | 15 | 2023 |

Multiscale quantum algorithms for quantum chemistry H Ma, J Liu, H Shang, Y Fan, Z Li, J Yang Chemical Science 14 (12), 3190-3205, 2023 | 14 | 2023 |

Ultrafast Spontaneous Localization of a Jahn-Teller Exciton Polaron in Two-Dimensional Semiconducting CrI_{3} by Symmetry BreakingX Li, A Wang, H Chen, W Tao, Z Chen, C Zhang, Y Li, Y Zhang, H Shang, ... Nano Letters 22 (21), 8755-8762, 2022 | 14 | 2022 |

QChemistry: A quantum computation platform for quantum chemistry Y Fan, J Liu, X Zeng, Z Xu, H Shang, Z Li, J Yang arXiv preprint arXiv:2208.10978, 2022 | 14 | 2022 |

TensorKMC: kinetic Monte Carlo simulation of 50 trillion atoms driven by deep learning on a new generation of Sunway supercomputer H Shang, X Chen, X Gao, R Lin, L Wang, F Li, Q Xiao, L Xu, Q Sun, L Zhu, ... Proceedings of the International Conference for High Performance Computing …, 2021 | 14 | 2021 |