Theoretical Methods
15. Xinming Qin, Junshi Chen, Zhaolong Luo, Lingyun Wan, Jielan Li, Shizhe Jiao, Zhenlin Zhang, Qingcai Jiang, Wei Hu*, An Hong, Jinlong Yang
High performance computing for first-principles Kohn-Sham density functional theory towards exascale supercomputers
CCF Trans. HPC. 5, 26 (2023)
14. Xinming Qin, Jielan Li, Wei Hu*, Jinlong Yang*
Machine learning K-Means clustering algorithm for interpolative separable density fitting to accelerate hybrid functional calculations with numerical atomic orbitals
J. Phys. Chem. A 48, 124 (2020)
13. Honghui Shang*, Jinlong Yang*
Implementation of laplace transformed MP2 for periodic systems with numerical atomic orbitals
Front. Chem. 10, 8 (2020)
12. Zhaolong Luo, Xinming Qin*, Lingyun Wan, Wei Hu*, Jinlong Yang
Parallel implementation of large-scale linear scaling density functional theory calculations with numerical atomic orbitals in HONPAS
Front. Chem. 26, 8 (2020)
11. Xinming Qin, Jie Liu, Wei Hu*, Jinlong Yang*
Interpolative separable density fitting decomposition for accelerating Hartree-Fock exchange calculations within numerical atomic orbitals
J. Phys. Chem. A 27, 124 (2020)
10. Honghui Shang*, Lei Xu, Baodong Wu, Xinming Qin, Yunquan Zhang, Jinlong Yang
The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package
Comput. Phys. Comm. 254, 107204 (2020)
9. Xinming Qin, Honghui Shang*, Lei Xu, Wei Hu, Jinlong Yang, Shigang Li, Yunquan Zhang
The static parallel distribution algorithms for hybrid density-functional calculations in HONPAS package
Int. J. High. Perform. C. 34, 159 (2019)
8. Xinming Qin, Honghui Shang, Hongjun Xiang, Zhenyu Li, Jinlong Yang*
HONPAS : A linear scaling open-source solution for large system simulations
Int. J. Quantum Chem. 115, 647 (2015)
7. Honghui Shang, Zhenyu Li, Jinlong Yang*
Implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals: Basis function fitting and integral screening
J. Chem. Phys. 135, 034110 (2011)
6. Honghui Shang, Zhenyu Li, Jinlong Yang*
Implementation of exact exchange with numerical atomic orbitals
J. Phys. Chem. A 2, 114 (2010)
5. Honghui Shang, Hongjun Xiang, Zhenyu Li, Jinlong Yang*
Linear scaling electronic structure calculations with numerical atomic basis set
Int. Rev. Phys. Chem. 29, 665 (2010)
4. Hongjun Xiang, Jinlong Yang*, Jianguo Hou, Qingshi Zhu
Linear scaling calculation of band edge states and doped semiconductors
J. Chem. Phys. 126, 244707 (2007)
3. Hongjun Xiang, Jinlong Yang*, Jianguo Hou, Qingshi Zhu
Linear-scaling density matrix perturbation treatment of electric fields in solids
Phys. Rev. Lett. 26, 97 (2006)
2. Hongjun Xiang, Zhenyu Li, Wanzhen Liang, Jinlong Yang*, Jianguo Hou, Qingshi Zhu
Linear scaling calculation of maximally localized Wannier functions with atomic basis set
J. Chem. Phys. 124, 234108 (2006)
1. Hongjun Xiang, Wanzhen Liang, Jinlong Yang*, Jianguo Hou, Qingshi Zhu
Spin-unrestricted linear-scaling electronic structure theory and its application to magnetic carbon-doped boron nitride nanotubes
J. Chem. Phys. 123, 124105 (2005)
Material Simulations
3. Junyao Li, Xiaofeng Liu, Lingyun Wan, Xinming Qin, Wei Hu*, Jinlong Yang*
Mixed magnetic edge states in graphene quantum dots
Multifunct. Mater. 5, 1 (2022)
2. Xiaofeng Liu, Xinming Qin, Xiangyang Li, Zijing Ding, Xingxing Li, Wei Hu*, Jinlong Yang*
Designing two-dimensional versatile room-temperature ferromagnets via assembling large-scale magnetic quantum dots
Nano Lett. 21, 22 (2021)
1. Wei Hu, Yi Huang, Xinming Qin, Lin Lin*, Erjun Kan, Xingxing Li, Chao Yang*, Jinlong Yang*
Room-temperature magnetism and tunable energy gaps in edge-passivated zigzag graphene quantum dots
npj. 2D. Mater. Appl. 3, 17 (2019)