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
67 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
65 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
42 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
36 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
29 2022 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
28 2021 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 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
20 2023 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
20 2022 Extreme-scale ab initio quantum raman spectra simulations on the leadership HPC system in China H 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 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
17 2023 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 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
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 Ultrafast Spontaneous Localization of a Jahn-Teller Exciton Polaron in Two-Dimensional Semiconducting CrI3 by Symmetry Breaking X Li, A Wang, H Chen, W Tao, Z Chen, C Zhang, Y Li, Y Zhang, H Shang, ...
Nano Letters 22 (21), 8755-8762, 2022
15 2022 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
15 2017