| First-principles study of relative stability of rutile and anatase TiO 2 using the random phase approximation ZH Cui, F Wu, H Jiang Physical Chemistry Chemical Physics 18 (43), 29914-29922, 2016 | 38 | 2016 |
| Recent developments in the PySCF program package Q Sun, X Zhang, S Banerjee, P Bao, M Barbry, NS Blunt, NA Bogdanov, ... The Journal of chemical physics 153 (2), 024109, 2020 | 35* | 2020 |
| Theoretical Investigation of Ta2O5, TaON, and Ta3N5: Electronic Band Structures and Absolute Band Edges ZH Cui, H Jiang The Journal of Physical Chemistry C 121 (6), 3241-3251, 2017 | 30 | 2017 |
| Prediction of two-dimensional phase of boron with anisotropic electric conductivity ZH Cui, E Jimenez-Izal, AN Alexandrova The journal of physical chemistry letters 8 (6), 1224-1228, 2017 | 27 | 2017 |
| Efficient implementation of ab initio quantum embedding in periodic systems: Density matrix embedding theory ZH Cui, T Zhu, GKL Chan Journal of chemical theory and computation 16 (1), 119-129, 2019 | 23 | 2019 |
| Efficient formulation of ab initio quantum embedding in periodic systems: Dynamical mean-field theory T Zhu, ZH Cui, GKL Chan Journal of chemical theory and computation 16 (1), 141-153, 2019 | 20 | 2019 |
| Doubly screened hybrid functional: an accurate first-principles approach for both narrow-and wide-gap semiconductors ZH Cui, YC Wang, MY Zhang, X Xu, H Jiang The journal of physical chemistry letters 9 (9), 2338-2345, 2018 | 19 | 2018 |
| Bandgap tuning of two-dimensional materials by sphere diameter engineering M Zeng, J Liu, L Zhou, RG Mendes, Y Dong, MY Zhang, ZH Cui, Z Cai, ... Nature materials 19 (5), 528-533, 2020 | 16 | 2020 |
| Projected density matrix embedding theory with applications to the two-dimensional Hubbard model X Wu, ZH Cui, Y Tong, M Lindsey, GKL Chan, L Lin The Journal of Chemical Physics 151 (6), 064108, 2019 | 16 | 2019 |
| Ground-state properties of the hydrogen chain: dimerization, insulator-to-metal transition, and magnetic phases M Motta, C Genovese, F Ma, ZH Cui, R Sawaya, GKL Chan, N Chepiga, ... Physical Review X 10 (3), 031058, 2020 | 13 | 2020 |
| Relative stability of FeS 2 polymorphs with the random phase approximation approach MY Zhang, ZH Cui, H Jiang Journal of Materials Chemistry A 6 (15), 6606-6616, 2018 | 13 | 2018 |
| Finite-temperature density matrix embedding theory C Sun, U Ray, ZH Cui, M Stoudenmire, M Ferrero, GKL Chan Physical Review B 101 (7), 075131, 2020 | 6 | 2020 |
| Ground-state phase diagram of the three-band Hubbard model from density matrix embedding theory ZH Cui, C Sun, U Ray, BX Zheng, Q Sun, GKL Chan Physical Review Research 2 (4), 043259, 2020 | 4* | 2020 |
| Hybrid functionals with system‐dependent parameters: Conceptual foundations and methodological developments MY Zhang, ZH Cui, YC Wang, H Jiang Wiley Interdisciplinary Reviews: Computational Molecular Science 10 (6), e1476, 2020 | 1 | 2020 |
| Hydrogen Evolution on Restructured B-Rich WB: Metastable Surface States and Isolated Active Sites Z Zhang, ZH Cui, E Jimenez-Izal, P Sautet, AN Alexandrova ACS Catalysis 10 (23), 13867-13877, 2020 | | 2020 |
| Numerical continuum tensor networks in two dimensions R Haghshenas, ZH Cui, GK Chan arXiv preprint arXiv:2008.10566, 2020 | | 2020 |
| Density Matrix Embedding Theory: From Lattice Models to Realistic Materials ZH Cui, T Zhu, G Chan Bulletin of the American Physical Society 65, 2020 | | 2020 |
| Efficient implementation of ab initio dynamical mean-field theory for periodic systems T Zhu, ZH Cui, G Chan Bulletin of the American Physical Society 65, 2020 | | 2020 |
| CHEAP AND RELIABLE OPTIMIZATION OF EXCITED STATE ORBITALS WITH THE SQUARE GRADIENT MIN-IMIZATION (SGM) APPROACH. D Hait, M Head-Gordon J. Phys. Chem. Lett 11 (3), 775-786, 2020 | | 2020 |
Garnet Kin-Lic ChanDivision of Chemistry and Chemical Engineering, California Institute of TechnologyAdresse e-mail validée de caltech.edu
