Publications

53. Transient Photoinduced Pb 2+ Disproportionation for Exciton Self-Trapping and Broadband Emission in Low-Dimensional Lead Halide Perovskites

Yao Zhang; Leilei Zhu; Zhaoxia Yang; Weijian Tao; Zeng Chen; Tianjing Li; Haixin Lei; Congzhou Li; Lin Wang; Wenming Tian; Zhenyu Li; Honghui Shang; Haiming Zhu

Journal of the American Chemical Society

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52. Transformer-Based Neural-Network Quantum State Method for Electronic Band Structures of Real Solids

Lizhong Fu; Yangjun Wu; Honghui Shang; Jinlong Yang

Journal of Chemical Theory and Computation

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51. Solving the Electronic Schrödinger Equation by Pairing Tensor-Network State with Neural Network Quantum State

Bowen Kan; Yingqi Tian; Daiyou Xie; Yangjun Wu; Yi Fan; Honghui Shang

Mathematics

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50. Scalable and Differentiable Simulator for Quantum Computational Chemistry

Zhiqian Xu; Honghui Shang; Yi Fan; Xiongzhi Zeng; Yunquan Zhang; Chu Guo

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49. Quantum-centric high performance computing for quantum chemistry

Jie Liu; Huan Ma; Honghui Shang; Zhenyu Li; Jinlong Yang

Phys. Chem. Chem. Phys.

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48. Large-scale quantum emulating simulations of biomolecules: A pilot exploration of parallel quantum computing

Honghui Shang; Fei Wang; Yi Fan; Huan Ma; Qi Liu; Chu Guo; Pengyu Zhou; Qi Chen; Qian Xiao; Tianyu Zheng; Bin Li; Fen Zuo; Jie Liu; Zhenyu Li; Jinlong Yang

Science Bulletin

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47. MPS-VQE: A variational quantum computational chemistry simulator with matrix product states

Zhiqian Xu; Yi Fan; Chu Guo; Honghui Shang

Computer Physics Communications

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46. 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; Zhenyu Li

npj Quantum Information

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45. The electron–phonon renormalization in the electronic structure calculation: Fundamentals, current status, and challenges

Honghui Shang; Jinlong Yang

The Journal of Chemical Physics

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44. Redesigning OpenKMC for Multi-Component Trillion-Atom Simulations on the New Sunway Supercomputer

Lei Xu; Honghui Shang; Xin Chen; Yunquan Zhang; Lifang Wang; Xingyu Gao; Haifeng Song

IEEE Transactions on Parallel and Distributed Systems

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43. 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; Huimin Cui

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42. 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; Xiaobing Feng

Frontiers in Chemistry

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41. NNQS-Transformer: An Efficient and Scalable Neural Network Quantum States Approach for Ab Initio Quantum Chemistry

Yangjun Wu; Chu Guo; Yi Fan; Pengyu Zhou; Honghui Shang

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40. Multiscale quantum algorithms for quantum chemistry

Huan Ma; Jie Liu; Honghui Shang; Yi Fan; Zhenyu Li; Jinlong Yang

Chemical Science

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39. First-Principles Analysis of the Raman Spectra of 2D Material YbOCl

Leilei Zhu; Xiongzhi Zeng; Honghui Shang; Zhenyu Li

The Journal of Physical Chemistry C

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38. Efficient implementation of analytical gradients for periodic hybrid functional calculations within fitted numerical atomic orbitals from NAO2GTO

Xinming Qin; Honghui Shang; Jinlong Yang

Frontiers in Chemistry

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37. Differentiable matrix product states for simulating variational quantum computational chemistry

Chu Guo; Yi Fan; Zhiqian Xu; Honghui Shang

Quantum

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36. A Real Neural Network State for Quantum Chemistry

Yangjun Wu; Xiansong Xu; Dario Poletti; Yi Fan; Chu Guo; Honghui Shang

Mathematics

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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; Yuxiang Weng; Jin Zhao; Haiming Zhu

Nano Letters

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34. Scaling Poisson Solvers on Many Cores via MMEwald

Mingchuan Wu; Yangjun Wu; Honghui Shang; Ying Liu; Huimin Cui; Fang Li; Xiaohui Duan; Yunquan Zhang; Xiaobing Feng

IEEE Transactions on Parallel and Distributed Systems

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33. Localized Resolution of Identity Approach to the Analytical Gradients of Random-Phase Approximation Ground-State Energy: Algorithm and Benchmarks

Muhammad N. Tahir; Tong Zhu; Honghui Shang; Jia Li; Volker Blum; Xinguo Ren

Journal of Chemical Theory and Computation

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32. 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; Zhenyu Li

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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; Dexun Chen

IEEE Transactions on Parallel and Distributed Systems

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30. 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; Zhenxing Wang

Small

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29. 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; Haiming Zhu

Advanced Science

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28. The Sternheimer approach to all-electron real-space density-functional perturbation theory with atomic basis set

Honghui Shang

AIP Advances

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27. 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; Haifeng Song

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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; Dexun Chen

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25. 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; Yunquan Zhang

Computer Physics Communications

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24. Long-term behavior of vacancy defects in Pu-Ga alloy: effects of temperature and Ga concentration

Lei Xu; LiFang Wang; Xin Chen; Xingyu Gao; HongHui Shang; HaiFeng Liu; HaiFeng Song

Computational and Theoretical Chemistry

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23. 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; Dexun Chen

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22. 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; Jinlong Yang

Computer Physics Communications

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21. 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; Zhenxing Wang

Nanoscale

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20. Capturing the Electron–Phonon Renormalization in Molecules from First-Principles

Honghui Shang; Jinlong Yang

The Journal of Physical Chemistry A

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19. Assessment of the Mass Factor for the Electron–Phonon Coupling in Solids

Honghui Shang; Jin Zhao; Jinlong Yang

The Journal of Physical Chemistry C

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18. Anharmonic Raman spectra simulation of crystals from deep neural networks

Honghui Shang; Haidi Wang

AIP Advances

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17. 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; Dexun Chen

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16. 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; Yunquan Zhang

International Journal of High Performance Computing Applications

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15. The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package

Honghui Shang; Lei Xu; Baodong Wu; Xinming Qin; Yunquan Zhang; Jinlong Yang

Computer Physics Communications

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14. The Moving-Grid Effect in the Harmonic Vibrational Frequency Calculations with Numeric Atom-Centered Orbitals

Honghui Shang; Jinlong Yang

The Journal of Physical Chemistry A

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13. Influence of high-energy local orbitals and electron-phonon interactions on the band gaps and optical absorption spectra of hexagonal boron nitride

Tong Shen; XiaoWei Zhang; Honghui Shang; MinYe Zhang; Xinqiang Wang; EnGe Wang; Hong Jiang; XinZheng Li

Phys. Rev. B

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12. Implementation of Laplace Transformed MP2 for Periodic Systems With Numerical Atomic Orbitals

Honghui Shang; Jinlong Yang

Frontiers in Chemistry

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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; Zhiqiang Wei

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10. Electron-phonon coupling in 𝑑-electron solids: A temperature-dependent study of rutile Ti⁢O2 by first-principles theory and two-photon photoemission

Honghui Shang; Adam Argondizzo; Shijing Tan; Jin Zhao; Patrick Rinke; Christian Carbogno; Matthias Scheffler; Hrvoje Petek

Phys. Rev. Research

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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; Christian Carbogno

New Journal of Physics

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8. 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; KlausPeter Dinse

ChemCatChem

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7. Lattice dynamics calculations based on density-functional perturbation theory in real space

Honghui Shang; Christian Carbogno; Patrick Rinke; Matthias Scheffler

Computer Physics Communications

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6. Ultrafast multiphoton pump-probe photoemission excitation pathways in rutile TiO 2 ( 110 )

Adam Argondizzo; Xuefeng Cui; Cong Wang; Huijuan Sun; Honghui Shang; Jin Zhao; Hrvoje Petek

Physical Review B

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5. HONPAS: A linear scaling open-source solution for large system simulations

Xinming Qin; Honghui Shang; Hongjun Xiang; Zhenyu Li; Jinlong Yang

International Journal of Quantum Chemistry

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4. 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; Christof Wöll

Nature Communications

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3. Implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals: Basis function fitting and integral screening

Honghui Shang; Zhenyu Li; Jinlong Yang

The Journal of Chemical Physics

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2. Linear scaling electronic structure calculations with numerical atomic basis set

Honghui Shang; Hongjun Xiang; Zhenyu Li; Jinlong Yang

International Reviews in Physical Chemistry

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1. Implementation of Exact Exchange with Numerical Atomic Orbitals

Honghui Shang; Zhenyu Li; Jinlong Yang

The Journal of Physical Chemistry A

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