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Zhi-Hao Cui
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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
5602020
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
1102023
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
902019
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
842020
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
792020
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
682016
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
612019
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
542017
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
452018
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
452017
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
352019
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
332020
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
332020
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
292018
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
232020
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
222022
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
172023
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
132020
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
102022
Numerical continuum tensor networks in two dimensions
R Haghshenas, ZH Cui, GKL Chan
Physical Review Research 3 (2), 023057, 2021
62021
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Artiklar 1–20