Publications
| 47. First-Principles Analysis of the Raman Spectra of 2D Material YbOCl. Leilei Zhu, Xiongzhi Zeng, Honghui Shang*, and Zhenyu Li*. The Journal of Physical Chemistry C, 127(48):23359–23369, dec 2023. [ bib | DOI | http ] |
| 46. Differentiable matrix product states for simulating variational quantum computational chemistry. Chu Guo, Yi Fan, Zhiqian Xu, and Honghui Shang*. Quantum, 7:1192, dec 2023. [ bib | DOI | arXiv | http ] |
| 45. Portable and scalable all-electron quantum perturbation simulations on exascale supercomputers. Zhikun Wu, Yangjun Wu, Ying Liu*, Honghui Shang*, Yingxiang Gao, Zhongcheng Zhang, Yuyang Zhang, Yingchi Long, Xiaobing Feng, and Huimin Cui. In Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, SC ‘23, New York, NY, USA, 2023. Association for Computing Machinery. [ bib | DOI | http ] |
| 44. NNQS-Transformer: an Efficient and Scalable Neural Network Quantum States Approach for Ab initio Quantum Chemistry Yangjun Wu, Chu Guo*, Yi Fan, Pengyu Zhou and Honghui Shang* In Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, SC ‘23, New York, NY, USA, 2023. Association for Computing Machinery. [ bib | http ]>] |
| 43. MPS-VQE: A variational quantum computational chemistry simulator with matrix product states Zhiqian Xu, Yi Fan, Chu Guo* and Honghui Shang* Computer Physics Communications, 294:108897, 2024. [ DOI | http ] |
| 42. Efficient implementation of analytical gradients for periodic hybrid functional calculations within fitted numerical atomic orbitals from NAO2GTO Xinming Qin, Honghui Shang* and Jinlong Yang* Frontiers in Chemistry, 11, 2023. [ DOI | http ] |
| 41. Redesigning OpenKMC for Multi-Component Trillion-Atom Simulations on the New Sunway Supercomputer Lei Xu, Honghui Shang, Chen Xin, Zhang Yunquan, Wang Lifang, Gao Xingyu and Song Haifeng IEEE Transactions on Parallel and Distributed Systems, 34:1997–2010, 2023. [ bib | DOI | http ] |
| 40. OpenCL-accelerated first-principles calculations of all-electron quantum perturbations on HPC resources Zhikun Wu, Honghui Shang, Yangjun Wu, Zhongcheng Zhang, Ying Liu, Yuyang Zhang, Yucheng Ouyang, Huimin Cui and Xiaobing Feng Frontiers in Chemistry, 11:1–15, 2023. [[ bib | DOI | http ] |
| 39. A real neural network state for quantum chemistry Yangjun Wu#, Xiansong Xu, Dario Poletti, Yi Fan, Chu Guo* and Honghui Shang* Mathematics, 11(6):1417, 2023. [ bib | DOI | http ] |
| 38. Multiscale quantum algorithms for quantum chemistry Huan Ma, Jie Liu, Honghui Shang, Yi Fan, Zhenyu Li and Jinlong Yang* Chemical Science, 2023. Chemical Science, 14(12):3190–3205, 2023. [ bib | DOI | http ] |
| 37. The electron-phonon renormalization in the electronic structure calculation: Fundamentals, current status, and challenges Honghui Shang and Jinlong Yang. The Journal of Chemical Physics, 130901, 2023. [ bib | DOI | http ] |
| 36. Towards practical and massively parallel quantum computing emulation for quantum chemistry Honghui Shang#*, Yi Fan#, Li Shen, Chu Guo, Jie Liu, Xiaohui Duan, Fang Li and Zhenyu Li npj Quantum Information, 9(1):33, apr 2023. [ bib | DOI | http ] |
| 35. Ultrafast Spontaneous Localization of a Jahn-Teller Exciton Polaron in Two-Dimensional Semiconducting CrI 3 by Symmetry Breaking Xufeng Li, Aolei Wang, Hailong Chen, Weijian Tao, Zeng Chen, Chi Zhang, Yujie Li, Yiran Zhang, Honghui Shang, Yu-xiang Weng, Jin Zhao, and Haiming Zhu. Nano Letters, 22(21):8755–8762, nov 2022. [ bib | DOI | http ] |
| 34. Localized Resolution of Identity Approach to the Analytical Gradients of Random-Phase Approximation Ground-State Energy: Algorithm and Benchmarks Tahir Muhammad N#, Zhu Tong, Shang Honghui, Li Jia, Blum Volker, Ren Xinguo* Journal of Chemical Theory and Computation 18(9):5297–5311, sep 2022 [ bib | DOI | http ] |
| 33. Growth, Raman Scattering Investigation and Photodetector Properties of 2D SnP Chuyun Ding#, Yuyu Yao, Leilei Zhu, Honghui Shang, Peng Xu, Xiaolin Liu, Jia Lin, Feng Wang, Xueying Zhan, Jun He, and Zhenxing Wang* Small 18(16):2108017, apr 2022 [ bib | DOI | http ] |
| 32. Coupled Electronic and Anharmonic Structural Dynamics for Carrier Self‐Trapping in Photovoltaic Antimony Chalcogenides Weijian Tao#, Leilei Zhu, Kanghua Li, Chao Chen, Yuzhong Chen, Yujie Li, Xufeng Li, Jiang Tang, Honghui Shang, and Haiming Zhu Advanced Science, 2202154, jun 2022. [ bib | DOI | http ] |
| 31. Increasing the Efficiency of Massively Parallel Sparse Matrix-Matrix Multiplication in First-Principles Calculation on the New-Generation Sunway Supercomputer Xin Chen#, Yingxiang Gao, Honghui Shang, Fang Li, Zhiqian Xu, Xin Liu, and Dexun Chen IEEE Transactions on Parallel and Distributed Systems, 33(12):4752–4766, dec 2022. [ bib | DOI ] |
| 30. Large-Scale Simulation of Quantum Computational Chemistry on a New Sunway Supercomputer Honghui Shang#*, Li Shen#, Yi Fan, Zhiqian Xu, Chu Guo, Jie Liu, Wenhao Zhou, Huan Ma, Rongfen Lin, Yuling Yang, Fang Li, Zhuoya Wang, Yunquan Zhang, and Zhenyu Li Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, SC ‘22. [ bib | arXiv | http ] |
| 29. Scaling Poisson Solvers on Many Cores via MMEwald Mingchuan Wu#, Yangjun Wu, Honghui Shang, Ying Liu, Huimin Cui, Fang Li, Xiaohui Duan, Yunquan Zhang, and Xiaobing Feng IEEE Transactions on Parallel and Distributed Systems, 33(8):1888–1901, 2021. [ bib | DOI | http ] |
| 28. TensorKMC: Kinetic Monte Carlo Simulation of 50 Trillion Atoms Driven by Deep Learning on a New Generation of Sunway Supercomputer Honghui Shang#, Xin Chen#, Xingyu Gao, Rongfen Lin, Lifang Wang, Fang Li, Qian Xiao, Lei Xu, Qiang Sun, Leilei Zhu, Fei Wang, Yunquan Zhang, and Haifeng Song*. Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, pages 1–14, New York, NY, nov 2021. ACM. [ bib | DOI | http ] |
| 27. Accelerating all-electron ab initio simulation of raman spectra for biological systems Honghui Shang#*, Fang Li*, Yunquan Zhang, Ying Liu, Libo Zhang, Mingchuan Wu, Yangjun Wu, Di Wei, Huimin Cui, Xin Liu, Fei Wang, Yuxi Ye, Yingxiang Gao, Shuang Ni, Xin Chen, and Dexun Chen Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, pages 1–15, New York, NY, USA, nov 2021. ACM. [ bib | DOI | http ] |
| 26. SW_Qsim: A Minimize-Memory Quantum Simulator with High-Performance on a New Sunway Supercomputer Fang Li#, Xin Liu, Yong Liu, Pengpeng Zhao, Yuling Yang, Honghui Shang, Weizhe Sun, Zhen Wang, Enming Dong, and Dexun Chen* Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, volume 1, pages 1–13, New York, NY, USA, nov 2021. ACM. [ bib | DOI | http ] |
| 25. Extreme-scale ab initio quantum raman spectra simulations on the leadership HPC system in China Honghui Shang#*, Fang Li*, Yunquan Zhang*, Libo Zhang, You Fu, Yingxiang Gao, Yangjun Wu, Xiaohui Duan, Rongfen Lin, Xin Liu, Ying Liu, and Dexun Chen Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, pages 1–13, New York, NY, USA, nov 2021. ACM. [ bib | DOI | http ] |
| 24. Long-term behavior of vacancy defects in Pu-Ga alloy: effects of temperature and Ga concentration Lei Xu#, Li-Fang Wang#, Xin Chen, Xingyu Gao, Hong-Hui Shang, Hai-Feng Liu, and Hai-Feng Song* Computational and Theoretical Chemistry, page 113338, 2021. [ bib | DOI | http ] |
| 23. Many-core acceleration of the first-principles all-electron quantum perturbation calculations Honghui Shang#, Xiaohui Duan, Fang Li*, Libo Zhang, Zhiqian Xu, Kan Liu, Haiwen Luo, Yingrui Ji, Wenxuan Zhao, Wei Xue, Li Chen, and Yunquan Zhang Computer Physics Communications, 267:108045, oct 2021. [ bib | DOI | http ] |
| 22. Controlled synthesis and Raman study of a 2D antiferromagnetic P-type semiconductor: α-MnSe. Ningning Li#, Leilei Zhu#, Honghui Shang#, Feng Wang, Yu Zhang, Yuyu Yao, Junjun Wang, Xueying Zhan, Fengmei Wang, Jun He, and Zhenxing Wang* Nanoscale, 13(14):6953–6964, 2021. [ bib | DOI ] |
| 21. Capturing the Electron–Phonon Renormalization in Molecules from First-Principles. Honghui Shang#* and Jinlong Yang The Journal of Physical Chemistry A, 125(12):2682–2689, apr 2021. [ bib | DOI | http ] |
| 20. Assessment of the Mass Factor for the Electron–Phonon Coupling in Solids Honghui Shang#, Jin Zhao, and Jinlong Yang* The Journal of Physical Chemistry C, 125(11):6479–6485, mar 2021. [ bib | DOI | http ] |
| 19. The Sternheimer approach to all-electron real-space density-functional perturbation theory with atomic basis set. Honghui Shang#* AIP Advances, 11(1):015224, jan 2021. [ bib | DOI | http ] |
| 18. Anharmonic Raman spectra simulation of crystals from deep neural networks Honghui Shang#* and Haidi Wang AIP Advances, 11(3):35105, mar 2021. [ bib | DOI | http ] |
| 17. Efficient parallel linear scaling method to get the response density matrix in all-electron real-space density-functional perturbation theory Honghui Shang#*, WanZhen Liang, Yunquan Zhang, and Jinlong Yang Computer Physics Communications, 258:107613, sep 2020. [DOI] |
| 16. Implementation of Laplace Transformed MP2 for Periodic Systems With Numerical Atomic Orbitalsa> Honghui Shang#* and Jinlong Yang* Frontiers in Chemistry, 8:956, nov 2020. [ bib | DOI | http ] |
| 15. Influence of high-energy local orbitals and electron-phonon interactions on the band gaps and optical absorption spectra of hexagonal boron nitride Tong Shen#, Xiao-Wei Zhang, Honghui Shang, Min-Ye Zhang, Xinqiang Wang, En-Ge Wang, Hong Jiang, and Xin-Zheng Li* Phys. Rev. B, 102(4):45117 2020. [ bib | DOI | http ] |
| 14. The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package Honghui Shang#*, Lei Xu#, Baodong Wu, Xinming Qin, Yunquan Zhang, and Jinlong Yang Computer Physics Communications, 254:107204, feb 2020. [ bib | DOI | http ] |
| 13. The static parallel distribution algorithms for hybrid density-functional calculations in HONPAS package Xinming Qin#, Honghui Shang#*, Lei Xu, Wei Hu, Jinlong Yang, Shigang Li, and Yunquan Zhang International Journal of High Performance Computing Applications, 34(2):159–168, mar 2020. [ bib | DOI | http ] |
| 12. The Moving-Grid Effect in the Harmonic Vibrational Frequency Calculations with Numeric Atom-Centered Orbitals. Honghui Shang#* and Jinlong Yang The Journal of Physical Chemistry A, 124(14):2897–2906, apr 2020. [ bib | DOI | http ] |
| 11. OpenKMC: a KMC design for hundred-billion-atom simulation using millions of cores on Sunway Taihulight Kun Li#, Honghui Shang#*, Yunquan Zhang, Shigang Li, Baodong Wu, Dong Wang, Libo Zhang, Fang Li, Dexun Chen, and Zhiqiang Wei Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, page 68. 2019 ACM. [ bib ] |
| 10. Electron-phonon coupling in $d$-electron solids: A temperature-dependent study of rutile TiO2 by first-principles theory and two-photon photoemission Honghui Shang#, Adam Argondizzo, Shijing Tan, Jin Zhao, Patrick Rinke, Christian Carbogno, Matthias Scheffler, and Hrvoje Petek* Phys. Rev. Research, 1(3):33153, 2019. [ bib | DOI | http ] |
| 9. All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT Honghui Shang#, Nathaniel Raimbault, Patrick Rinke, Matthias Scheffler, Mariana Rossi, and Christian Carbogno New Journal of Physics, 20(7):073040, jul 2018. [ bib | DOI | http ] |
| 8. Lattice dynamics calculations based on density-functional perturbation theory in real space Shang, Honghui#* and Carbogno, Christian and Rinke, Patrick and Scheffler, Matthias Computer Physics Communications, 215:26–46, jun 2017. [ bib | DOI | http ] |
| 7. Li/MgO Catalysts Doped with Alio-valent Ions. Part II: Local Topology Unraveled by EPR/NMR and DFT Modeling Ulla Simon#, Sebastián Alarcón Villaseca, Honghui Shang, Sergey V Levchenko, Sebastian Arndt, Jan D Epping, Oliver Görke, Matthias Scheffler, Reinhard Schomäcker, Johan van Tol, Andrew Ozarowski, and Klaus-Peter Dinse* ChemCatChem, 9(18):3597–3610, sep 2017. [ bib | DOI | http ] |
| 6. Evidence for photogenerated intermediate hole polarons in ZnO Hikmet Sezen#, Honghui Shang, Fabian Bebensee, Chengwu Yang, Maria Buchholz, Alexei Nefedov, Stefan Heissler, Christian Carbogno, Matthias Scheffler, Patrick Rinke, and Christof Wöll* Nature Communications, 6(1):6901, dec 2015. [ bib | DOI | http ] |
| 5. Ultrafast multiphoton pump-probe photoemission excitation pathways in rutile TiO 2 ( 110 ) Adam Argondizzo#, Xuefeng Cui, Cong Wang, Huijuan Sun, Honghui Shang, Jin Zhao, and Hrvoje Petek* Physical Review B, 91(15):155429 apr 2015. [ bib | DOI | http ] |
| 4. HONPAS: A linear scaling open-source solution for large system simulations Xinming Qin#, Honghui Shang, Hongjun Xiang, Zhenyu Li, and Jinlong Yang* International Journal of Quantum Chemistry, 115(10):647–655, may 2015. [ bib | DOI | http ] |
| 3. Implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals: Basis function fitting and integral screening Honghui Shang#, Zhenyu Li, and Jinlong Yang* The Journal of Chemical Physics, 135(3):034110, jul 2011. [ bib | DOI | http ] |
| 2. Linear scaling electronic structure calculations with numerical atomic basis set Honghui Shang#, Hongjun Xiang, Zhenyu Li, and Jinlong Yang* International Reviews in Physical Chemistry, 29(4):665–691, oct 2010. [ bib | DOI | http ] |
| 1. Implementation of Exact Exchange with Numerical Atomic Orbitals Honghui Shang#, Zhenyu Li, and Jinlong Yang* The Journal of Physical Chemistry A, 114(2):1039–1043, jan 2010. [ bib | DOI | http ] |