Books representing scholarship and publication output

Publications

Latest updates can be found on Google Scholar .

† co-first author. * corresponding author.

32. Ab initio quantum embedding at finite temperature with density matrix embedding theory L. W. Giordano, Y. S. Tan, Z.-H. Cui, C. Sun J. Chem. Phys., 2026, 164, 154102.
31. Tunable narrowband terahertz radiation from van der Waals ferroelectrics 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 arXiv:2512.06139, 2025.
30. Self-consistent Migdal-Eliashberg theory for superconductivity in SrTiO3 Z.-H. Cui*, A. J. Millis*, D. R. Reichman* To be submitted.
29. Chemical control of symmetry and bandgap in tungsten oxyhalide van der Waals semiconductors 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, A. Koch Liston, M. E. Ziebel, E. Vescovo, M. Delor, P. J. Schuck, D. R. Reichman, X. Zhu, S. J. L. Billinge, D. N. Basov, A. N. Pasupathy, X. Roy J. Am. Chem. Soc., 2025, 147, 39, 35801.
28. Charge density wave and ferromagnetism in intercalated CrSBr 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 Adv. Mater., 2025, 37, 2418066.
27. Theory of interaction-induced charge order in CrSBr Z.-H. Cui*, A. J. Millis*, D. R. Reichman* Phys. Rev. B, 2025, 111, 245155.
26. Coupling of electronic transition to ferroelectric order in a 2D semiconductor 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 Nat. Commun., 2025, 16, 1896.
25. Ab initio quantum many-body description of superconducting trends in the cuprates 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* Nat. Commun., 2025, 16, 1845. Highlighted by Science, phys.org, and Nanoscale Views.
24. Towards an exact electronic quantum many-body treatment of Kondo correlation in magnetic impurities T. Zhu, L. Peng, H. Zhai, Z.-H. Cui, R. Chi, G. K.-L. Chan arXiv:2405.18709, 2024. Accepted at Science.
23. Benchmarking the exponential ansatz for the Holstein model J. Yang, Z.-H. Cui, A. Mahajan, H. Zhai, D. R. Reichman, G. K.-L. Chan J. Chem. Phys., 2024, 161, 104105.
22. Variational Lang-Firsov approach plus Møller-Plesset perturbation theory with applications to ab initio polariton chemistry Z.-H. Cui*, A. Mandal, D. R. Reichman* J. Chem. Theory Comput., 2024, 20, 1143.
21. Block2: a comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond 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 J. Chem. Phys., 2023, 159, 234801.
20. Multireference protonation energetics of a dimeric model of nitrogenase iron-sulfur clusters H. Zhai, S. Lee, Z.-H. Cui, L. Cao, U. Ryde, G. K.-L. Chan J. Phys. Chem. A, 2023, 127, 9974.
19. Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry 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 Nat. Commun., 2023, 14, 1952. Highlighted by MIT Technology Review and Computational Chemistry Highlights.
18. Pure state v-representability of density matrix embedding theory F. M. Faulstich, R. Kim, Z.-H. Cui, Z. Wen, G. K.-L. Chan, L. Lin J. Chem. Theory Comput., 2022, 18, 851.
17. Systematic electronic structure in the cuprate parent state from quantum many-body simulations Z.-H. Cui, H. Zhai, X. Zhang, G. K.-L. Chan Science, 2022, 377, 1192. Highlighted by phys.org and Caltech News.
16. Numerical continuum tensor networks in two dimensions R. Haghshenas, Z.-H. Cui, G. K.-L. Chan Phys. Rev. Research, 2021, 3, 023057.
15. Hydrogen evolution on restructured B-rich WB: metastable surface states and isolated active sites Z. Zhang, Z.-H. Cui, E. Jimenez-Izal, P. Sautet, A. N. Alexandrova ACS Catal., 2020, 10, 13867.
14. Ground-state properties of the hydrogen chain: dimerization, insulator-to-metal transition, and magnetic phases 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) Phys. Rev. X, 2020, 10, 031058. Featured in Physics, and highlighted by EurekAlert!.
13. Ground-state phase diagram of the three-band Hubbard model from density matrix embedding theory Z.-H. Cui, C. Sun, U. Ray, B.-X. Zheng, Q. Sun, G. K.-L. Chan Phys. Rev. Research, 2020, 2, 043259.
12. Recent developments in the PySCF program package 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. J. Chem. Phys., 2020, 153, 024109.
11. Finite-temperature density matrix embedding theory C. Sun, U. Ray, Z.-H. Cui, M. Stoudenmire, M. Ferrero, G. K.-L. Chan Phys. Rev. B, 2020, 101, 075131.
10. Hybrid functionals with system-dependent parameters: Conceptual foundations and methodological developments M.-Y. Zhang†, Z.-H. Cui†, Y.-C. Wang, H. Jiang WIREs Comput. Mol. Sci., 2020, 10, e1476.
9. Bandgap tuning of two-dimensional materials by sphere diameter engineering M. Zeng, J. Liu, L. Zhou, R. G. Mendes, Y. Dong, M.-Y. Zhang, Z.-H. Cui et al. Nat. Mater., 2020, 19, 528.
8. Efficient formulation of ab initio quantum embedding in periodic systems: dynamical mean-field theory T. Zhu, Z.-H. Cui, G. K.-L. Chan J. Chem. Theory Comput., 2020, 16, 141.
7. Efficient implementation of ab initio quantum embedding in periodic systems: density matrix embedding theory Z.-H. Cui, T. Zhu, G. K.-L. Chan J. Chem. Theory Comput., 2020, 16, 119.
6. Projected density matrix embedding theory with applications to the two-dimensional Hubbard model X. Wu†, Z.-H. Cui†, Y. Tong, M. Lindsey, G. K.-L. Chan, L. Lin J. Chem. Phys., 2019, 151, 064108.
5. Doubly screened hybrid functional: an accurate first-principles approach for both narrow- and wide-gap semiconductors Z.-H. Cui, Y.-C. Wang, M.-Y. Zhang, X. Xu, H. Jiang J. Phys. Chem. Lett., 2018, 9, 2338.
4. Relative stability of FeS2 polymorphs with the random phase approximation approach M.-Y. Zhang, Z.-H. Cui, H. Jiang J. Mater. Chem. A, 2018, 6, 6606.
3. Prediction of two-dimensional phase of boron with anisotropic electric conductivity Z.-H. Cui, E. Jimenez-Izal, A. N. Alexandrova J. Phys. Chem. Lett., 2017, 8, 1224.
2. Theoretical investigation of Ta2O5, TaON, and Ta3N5: electronic band structures and absolute band edges Z.-H. Cui, H. Jiang J. Phys. Chem. C, 2017, 121, 3241.
1. First-principles study of relative stability of rutile and anatase TiO2 using the random phase approximation Z.-H. Cui, F. Wu, H. Jiang Phys. Chem. Chem. Phys., 2016, 18, 29914.