| 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), 2020 | 887* | 2020 |
| Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry S Lee, J Lee, H Zhai, Y Tong, AM Dalzell, A Kumar, P Helms, J Gray, ... Nature communications 14 (1), 1952, 2023 | 242* | 2023 |
| 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 | 122 | 2019 |
| 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 | 110 | 2020 |
| 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 | 94 | 2020 |
| 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 | 76 | 2019 |
| 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 | 72 | 2016 |
| 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 | 61 | 2017 |
| Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond H Zhai, HR Larsson, S Lee, ZH Cui, T Zhu, C Sun, L Peng, R Peng, K Liao, ... The Journal of Chemical Physics 159 (23), 2023 | 59 | 2023 |
| 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 | 54 | 2018 |
| 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 | 49 | 2017 |
| Systematic electronic structure in the cuprate parent state from quantum many-body simulations ZH Cui, H Zhai, X Zhang, GKL Chan Science 377 (6611), 1192-1198, 2022 | 44 | 2022 |
| 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 | 43 | 2020 |
| Projected density matrix embedding theory with applications to the two-dimensional Hubbard model X Wu, ZH Cui, Y Tong, M Lindsey, GK Chan, L Lin The Journal of Chemical Physics 151 (6), 2019 | 41 | 2019 |
| 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 | 38 | 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 | 33 | 2018 |
| 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 | 32 | 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 | 19 | 2020 |
| Pure State v-Representability of Density Matrix Embedding Theory FM Faulstich, R Kim, ZH Cui, Z Wen, G Kin-Lic Chan, L Lin Journal of Chemical Theory and Computation 18 (2), 851-864, 2022 | 15 | 2022 |
| Variational Lang–Firsov Approach Plus Møller–Plesset Perturbation Theory with Applications to Ab Initio Polariton Chemistry ZH Cui, A Mandal, DR Reichman Journal of Chemical Theory and Computation, 2024 | 14* | 2024 |
Garnet Kin-Lic ChanDivision of Chemistry and Chemical Engineering, California Institute of TechnologyVerified email at caltech.edu