| High Thermoelectric and Reversible p-n-p Conduction Type Switching Integrated in Dimetal Chalcogenide C Xiao, X Qin, J Zhang, R An, J Xu, K Li, B Cao, J Yang, B Ye, Y Xie Journal of the American Chemical Society 134 (44), 18460-18466, 2012 | 198 | 2012 |
| 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 | 57 | 2015 |
| Machine learning K-means clustering algorithm for interpolative separable density fitting to accelerate hybrid functional calculations with numerical atomic orbitals X Qin, J Li, W Hu, J Yang The Journal of Physical Chemistry A 124 (48), 10066-10074, 2020 | 48 | 2020 |
| Energy level realignment in weakly interacting donor–acceptor binary molecular networks JQ Zhong, X Qin, JL Zhang, S Kera, N Ueno, ATS Wee, J Yang, W Chen ACS nano 8 (2), 1699-1707, 2014 | 47 | 2014 |
| Room-temperature magnetism and tunable energy gaps in edge-passivated zigzag graphene quantum dots W Hu, Y Huang, X Qin, L Lin, E Kan, X Li, C Yang, J Yang npj 2D Materials and Applications 3 (1), 17, 2019 | 35 | 2019 |
| Tunable Schottky and Ohmic contacts in graphene and tellurene van der Waals heterostructures X Qin, W Hu, J Yang Physical Chemistry Chemical Physics 21 (42), 23611-23619, 2019 | 29 | 2019 |
| Interpolative separable density fitting decomposition for accelerating Hartree–Fock exchange calculations within numerical atomic orbitals X Qin, J Liu, W Hu, J Yang The Journal of Physical Chemistry A 124 (27), 5664-5674, 2020 | 27 | 2020 |
| Low-rank approximations accelerated plane-wave hybrid functional calculations with k-point sampling K Wu, X Qin, W Hu, J Yang Journal of Chemical Theory and Computation 18 (1), 206-218, 2021 | 24 | 2021 |
| High performance computing of DGDFT for tens of thousands of atoms using millions of cores on Sunway TaihuLight W Hu, X Qin, Q Jiang, J Chen, H An, W Jia, F Li, X Liu, D Chen, F Liu, ... Science Bulletin 66 (2), 111-119, 2021 | 22 | 2021 |
| Realizing effective cubic-scaling coulomb hole plus screened exchange approximation in periodic systems via interpolative separable density fitting with a plane-wave basis set H Ma, L Wang, L Wan, J Li, X Qin, J Liu, W Hu, L Lin, C Yang, J Yang The Journal of Physical Chemistry A 125 (34), 7545-7557, 2021 | 19 | 2021 |
| Rocking-chair configuration in ultrathin lithium vanadate-graphene hybrid nanosheets for electrical modulation H Zhu, X Qin, X Sun, W Yan, J Yang, Y Xie Scientific Reports 3 (1), 1246, 2013 | 18 | 2013 |
| KSSOLV 2.0: An efficient MATLAB toolbox for solving the Kohn-Sham equations with plane-wave basis set S Jiao, Z Zhang, K Wu, L Wan, H Ma, J Li, S Chen, X Qin, J Liu, Z Ding, ... Computer Physics Communications 279, 108424, 2022 | 17 | 2022 |
| The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package H Shang, L Xu, B Wu, X Qin, Y Zhang, J Yang Computer Physics Communications 254, 107204, 2020 | 17 | 2020 |
| Designing two-dimensional versatile room-temperature ferromagnets via assembling large-scale magnetic quantum dots X Liu, X Qin, X Li, Z Ding, X Li, W Hu, J Yang Nano Letters 21 (22), 9816-9823, 2021 | 16 | 2021 |
| Superconductivity in single-crystalline aluminum-and gallium-hyperdoped germanium S Prucnal, V Heera, R Hübner, M Wang, GP Mazur, MJ Grzybowski, X Qin, ... Physical Review Materials 3 (5), 054802, 2019 | 16 | 2019 |
| Interpolative separable density fitting for accelerating two-electron integrals: A theoretical perspective X Qin, W Hu, J Yang Journal of Chemical Theory and Computation 19 (3), 679-693, 2023 | 15 | 2023 |
| 2.5 million-atom ab initio electronic-structure simulation of complex metallic heterostructures with DGDFT W Hu, H An, Z Guo, Q Jiang, X Qin, J Chen, W Jia, C Yang, Z Luo, J Li, ... SC22: International Conference for High Performance Computing, Networking …, 2022 | 15 | 2022 |
| KSSOLV-GPU: An efficient GPU-enabled MATLAB toolbox for solving the Kohn-Sham equations within density functional theory in plane-wave basis set Z Zhang, S Jiao, J Li, W Wu, L Wan, X Qin, W Hu, J Yang Chinese Journal of Chemical Physics 34 (5), 552-564, 2021 | 12 | 2021 |
| Parallel implementation of large-scale linear scaling density functional theory calculations with numerical atomic orbitals in HONPAS Z Luo, X Qin, L Wan, W Hu, J Yang Frontiers in Chemistry 8, 589910, 2020 | 7 | 2020 |
| Hybrid mpi and openmp parallel implementation of large-scale linear-response time-dependent density functional theory with plane-wave basis set L Wan, X Liu, J Liu, X Qin, W Hu, J Yang Electronic Structure 3 (2), 024004, 2021 | 5 | 2021 |
Jinlong YangProfessor of Physical Chemistry, University of Science & Technology of ChinaZweryfikowany adres z ustc.edu.cn
