PUBLICATIONS 

M. L. Feuer, M. Thinel, X. Huang, Z.-H. Cui, Y. Shao, A. K. Kundu, D. G. Chica, M.-G. Han, R. Pokratath, E. J. Telford, J. Cox, E. York, S. Okuno, C.-Y. Huang, O. Bukula, L. M. Nashabeh, S. Qiu, C. P. Nuckolls, C. R. Dean, S. J. L. Billinge, X. Zhu, Y. Zhu, D. N. Basov, A. J. Millis, D. R. Reichman, A. N. Pasupathy, X. Roy, M. E. Ziebel, Charge density wave and ferromagnetism in intercalated CrSBr, Adv. Mater., 2025, 2418066.

Z.-H. Cui∗, A. J. Millis∗, D. R. Reichman∗, Theory of interaction-induced charge order in CrSBr, arXiv:2502.18649, 2025.

C.-Y. Huang† , D. G. Chica†, Z.-H. Cui† , T. Handa, M. Thinel, N. Olsen, Y. Liu, M. E. Ziebel, G. He, Y. Shao, C. A. Occhialini, J. Pelliciari, D. N. Basov, M. Sfeir, A. Pasupathy, V. Bisogni, D. R. Reichman, X. Roy, X. Zhu, Coupling of electronic transitions to ferroelectric order in a 2D semiconductor, Nat. Commun., 2025, 16, 1896.

Z.-H. Cui∗, J. Yang, J. Tölle, H.-Z. Ye, S. Yuan, H. Zhai, G. Park, R. Kim, X. Zhang, L. Lin, T. C. Berkelbach, G. K.-L. Chan∗ , Ab initio quantum many-body description of superconducting trends in the cuprates, Nat. Commun., 2025, 16, 1845. Highlighted by Science, phys.org, and Pinnacle Gazette.

T. Zhu, L. Peng, H. Zhai, Z.-H. Cui, G. K.-L. Chan, Towards an exact electronic quantum many-body treatment of Kondo correlation in magnetic impurities, arXiv:2405.18709, 2024. Under review at Science.

J. Yang, Z.-H. Cui, A. Mahajan, H. Zhai, D. R. Reichman, G. K.-L. Chan, Benchmarking the exponential ansatz for the Holstein model, J. Chem. Phys., 2024, 161, 104105.

Z.-H. Cui∗, A. Mandal, D. R. Reichman∗ , Variational Lang-Firsov approach plus Møller-Plesset perturbation theory with applications to ab initio polariton chemistry, J. Chem. Theory Comput., 2024, 20, 1143.

H. Zhai, H. R. Larsson, S. Lee, Z.-H. Cui, T. Zhu, C. Sun, L. Peng, R. Peng, K. Liao, J. Tölle, J. Yang, S. Li, G. K.-L. Chan, Block2: a comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond, J. Chem. Phys., 2023, 159, 234801.

H. Zhai, S. Lee, Z.-H. Cui, L. Cao, U. Ryde, G. K.-L. Chan, Multireference protonation energetics of a dimeric model of nitrogenase iron-sulfur clusters, J. Phys. Chem. A, 2023, 127, 9974.

S. Lee, J. Lee, H. Zhai, Y. Tong, A. M. Dalzell, A. Kumar, P. Helms, J. Gray, Z.-H. Cui, W. Liu, M. Kastoryano, R. Babbush, J. Preskill, D. R. Reichman, E. T. Campbell, E. F. Valeev, L. Lin G. K.-L. Chan, Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry, Nat. Commun., 2023, 14, 1952. Highlighted by MIT Technology Review and Computational Chemistry Highlights.

F. M. Faulstich, R. Kim, Z.-H. Cui, Z. Wen, G. K.-L. Chan, L. Lin, Pure state v-representability of density matrix embedding theory, J. Chem. Theory Comput., 2022, 18, 851.

Z.-H. Cui, H. Zhai, X. Zhang, G. K.-L. Chan, Systematic electronic structure in the cuprate parent state from quantum many-body simulations, Science, 2022, 377, 1192. Highlighted by phys.org and Caltech News.

Z. Zhang, Z.-H. Cui, E. Jimenez-Izal, P. Sautet, A. N. Alexandrova, Hydrogen evolution on restructured B-rich WB: metastable surface states and isolated active sites, ACS Catal., 2021, 10, 13867.

R. Haghshenas, Z.-H. Cui, G. K.-L. Chan, Numerical continuum tensor networks in two dimensions, Phys. Rev. Research, 2021, 3, 023057.

M. Motta†, C. Genovese†, F. Ma†, Z.-H. Cui†, R. Sawaya† , G. K.-L. Chan, N. Chepiga, P. Helms, C. Jiménez-Hoyos, A. J. Millis, U. Ray, E. Ronca, H. Shi, S. Sorella, E. M. Stoudenmire, S. R. White, S. Zhang (Simons Collaboration on the Many-Electron Problem), Ground-state properties of the hydrogen chain: insulator-to-metal transition, dimerization, and magnetic phases, Phys. Rev. X, 2020, 10, 031058. Featured in Physics, and highlighted by EurekAlert!.

Z.-H. Cui, C. Sun, U. Ray, B.-X. Zheng, Q. Sun, G. K.-L. Chan, Ground-state phase diagram of the three-band Hubbard model from density matrix embedding theory, Phys. Rev. Research, 2020, 2, 043259.

Q. Sun, X. Zhang, S. Banerjee, P. Bao, M. Barbry, N. S. Blunt, N. A. Bogdanov, G. H. Booth, J. Chen, Z.-H. Cui et al., Recent developments in the PySCF program package, J. Chem. Phys., 2020, 153, 024109.

C. Sun, U. Ray, Z.-H. Cui, M. Stoudenmire, M. Ferrero, G. K.-L. Chan, Finite-temperature density matrix embedding theory, Phys. Rev. B, 2020, 101, 075131.

M.‐Y. Zhang† , Z.-H. Cui†, Y.‐C. Wang, H. Jiang, Hybrid functionals with system‐dependent parameters: Conceptual foundations and methodological developments, WIREs Comput. Mol. Sci., 2020, e1476.

M. Zeng, J. Liu, L. Zhou, R. G. Mendes, Y. Dong, M.-Y. Zhang, Z.-H. Cui et al., Bandgap tuning of two-dimensional materials by sphere diameter engineering, Nat. Mater., 2020, 19, 528.

T. Zhu, Z.-H. Cui, G. K.-L. Chan, Efficient formulation of ab initio quantum embedding in periodic systems: dynamical mean-field theory, J. Chem. Theory Comput., 2020, 16, 141.

Z.-H. Cui, T. Zhu, G. K.-L. Chan, Efficient implementation of ab initio quantum embedding in periodic systems: density matrix embedding theory, J. Chem. Theory Comput., 2020, 16, 119.

X. Wu† , Z.-H. Cui† , Y. Tong, M. Lindsey, G. K.-L. Chan, L. Lin, Projected density matrix embedding theory with applications to the two-dimensional Hubbard model, J. Chem. Phys., 2019, 151, 064108.

Z.-H. Cui, Y.-C. Wang, M.-Y. Zhang, X. Xu, H. Jiang, Doubly screened hybrid functional: an accurate first-principles approach for both narrow- and wide-gap semiconductors, J. Phys. Chem. Lett., 2018, 9, 2338.

M.-Y. Zhang, Z.-H. Cui, H. Jiang, Relative stability of FeS2 polymorphs with the random phase approximation approach, J. Mater. Chem. A, 2018, 6, 6606.

 Z.-H. Cui, E. Jimenez-Izal, A. N. Alexandrova, Prediction of two-dimensional phase of boron with anisotropic electric conductivity, J. Phys. Chem. Lett., 2017, 8, 1224.

Z.-H. Cui, H. Jiang, Theoretical investigation of Ta2O5 , TaON and Ta3N5: electronic band structures and absolute band edges, J. Phys. Chem. C, 2017, 121, 3241.

Z.-H. Cui, F. Wu, H. Jiang, First-principles study of relative stability of rutile and anatase TiO2 using the random phase approximation, Phys. Chem. Chem. Phys., 2016, 18, 29914.