Publications

Latest updates can be found on Google Scholar .

† co-first author. * corresponding author.

• 32. L. Giordano, Y. S. Tan, Z.-H. Cui, C. Sun, Ab initio quantum embedding at finite temperature with density matrix embedding theory , arXiv:2601.01641 , 2026.
• 31. C.-Y. Huang, T. Handa, D. G. Chica, Z.-H. Cui, D. Xu, J. Choe, Y. Li, M. L. Feuer, M. E. Delor, M. Fechner, D. R. Reichman, X. Roy, X. Zhu, Tunable narrowband terahertz radiation from van der Waals ferroelectrics , arXiv:2512.06139 , 2025.
• 30. Z.-H. Cui*, A. J. Millis*, D. R. Reichman*, Self-consistent Migdal-Eliashberg theory for superconductivity in SrTiO3 , To be submitted.
• 29. J. Cox, W. Mihalyi-Koch, S. Beck, E. Seewald, A. K. Kundu, Z.-H. Cui, T. Schertenleib, C.-Y. Huang, Y. Shao, S. Qiu, C. Trovatello, D. G. Chica, X. Huang, X. Song, M. E. Ziebel, P. J. Schuck, D. R. Reichman, X. Zhu, S. J. L. Billinge, D. N. Basov, A. N. Pasupathy, X. Roy, Chemical control of symmetry and bandgap in tungsten oxyhalide van der Waals semiconductors , J. Am. Chem. Soc. , 2025, 147, 39, 35801.
• 28. 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.
• 27. Z.-H. Cui*, A. J. Millis*, D. R. Reichman*, Theory of interaction-induced charge order in CrSBr , Phys. Rev. B , 2025, 111, 245155.
• 26. 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.
• 25. Z.-H. Cui*, J. Yang, J. Tolle, 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 .
• 24. 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.
• 23. 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.
• 22. Z.-H. Cui*, A. Mandal, D. R. Reichman*, Variational Lang-Firsov approach plus Moller-Plesset perturbation theory with applications to ab initio polariton chemistry , J. Chem. Theory Comput. , 2024, 20, 1143.
• 21. H. Zhai, H. R. Larsson, S. Lee, Z.-H. Cui, T. Zhu, C. Sun, L. Peng, R. Peng, K. Liao, J. Tolle, 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.
• 20. 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.
• 19. 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 .
• 18. 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.
• 17. 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 .
• 16. 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.
• 15. R. Haghshenas, Z.-H. Cui, G. K.-L. Chan, Numerical continuum tensor networks in two dimensions , Phys. Rev. Research , 2021, 3, 023057.
• 14. M. Motta†, C. Genovese†, F. Ma†, Z.-H. Cui†, R. Sawaya†, G. K.-L. Chan, N. Chepiga, P. Helms, C. Jimenez-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! .
• 13. 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.
• 12. 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.
• 11. 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.
• 10. 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.
• 9. 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.
• 8. 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.
• 7. 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.
• 6. 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.
• 5. 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.
• 4. 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.
• 3. 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.
• 2. 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.
• 1. 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.