Zhi-Hao Cui
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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
382016
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
302017
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
272017
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
232019
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
202019
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
192018
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
162020
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
162019
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
132020
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
132018
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
62020
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
12020
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
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