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 | 60 | 2015 |

Ultrafast multiphoton pump-probe photoemission excitation pathways in rutile TiO 2 (110) A Argondizzo, X Cui, C Wang, H Sun, H Shang, J Zhao, H Petek Physical Review B 91 (15), 155429, 2015 | 47 | 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 | 42 | 2017 |

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 | 31 | 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 | 30 | 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 | 30 | 2010 |

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), 034110, 2011 | 26 | 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 | 23 | 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 | 14 | 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 | 12 | 2020 |

Li/MgO Catalysts Doped with Alio‐valent Ions. Part II: Local Topology Unraveled by EPR/NMR and DFT Modeling U Simon, S Alarcón Villaseca, H Shang, SV Levchenko, S Arndt, ... ChemCatChem 9 (18), 3597-3610, 2017 | 12 | 2017 |

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 | 10 | 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 | 10 | 2019 |

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 | 9 | 2021 |

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 | 7 | 2021 |

Efficient parallel linear scaling method to get the response density matrix in all-electron real-space density-functional perturbation theory H Shang, WZ Liang, Y Zhang, J Yang Computer Physics Communications 258, 107613, 2021 | 7 | 2021 |

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, ... arXiv preprint arXiv:2207.03711, 2022 | 6 | 2022 |

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 | 5 | 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 | 5 | 2022 |

Assessment of the mass factor for the electron–phonon coupling in solids H Shang, J Zhao, J Yang The Journal of Physical Chemistry C 125 (11), 6479-6485, 2021 | 5 | 2021 |