Books representing scholarship and publication output

Publications

Latest updates can be found onGoogle Scholar.

† co-first author. * corresponding author.

33.Toward an exact quantum many-body treatment of Kondo correlation in magnetic impuritiesT. Zhu, L. Peng, H. Zhai, Z.-H. Cui, R. Chi, G. K.-L. ChanScience, 2026, 393, 522.
32.Self-consistent GW theory for superconductivity in SrTiO3 modelsZ.-H. Cui*, J. Sous*, A. J. Millis*, D. R. Reichman*arXiv:2607.18757, 2026.
31.Ab initio quantum embedding at finite temperature with density matrix embedding theoryL. W. Giordano, Y. S. Tan, Z.-H. Cui, C. SunJ. Chem. Phys., 2026, 164, 154102.
30.The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry projectQ. Sun, M. R. Hermes, X. Wu, H. Zhai, X. Zhang, A. M. Ahmed, J. J. Aucar, O. J. Backhouse, S. Banerjee, P. Bao, N. A. Bogdanov, K. Bystrom, F. Chapoton, N.-Y. Chen, I. Y. Chernyshov, H. S. Clifford, S. Cohen-Janes, Z.-H. Cui et al.arXiv:2603.14155, 2026.
29.Tunable narrowband terahertz radiation from van der Waals ferroelectricsC.-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. ZhuarXiv:2512.06139, 2025.
28.Chemical control of symmetry and bandgap in tungsten oxyhalide van der Waals semiconductorsJ. 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. RoyJ. Am. Chem. Soc., 2025, 147, 35801.
27.Theory of interaction-induced charge order in CrSBrZ.-H. Cui*, A. J. Millis*, D. R. Reichman*Phys. Rev. B, 2025, 111, 245155.
26.Charge density wave and ferromagnetism in intercalated CrSBrM. 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. ZiebelAdv. Mater., 2025, 37, 2418066.
25.Coupling of electronic transition to ferroelectric order in a 2D semiconductorC.-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. ZhuNat. Commun., 2025, 16, 1896.
24.Ab initio quantum many-body description of superconducting trends in the cupratesZ.-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.
23.Benchmarking the exponential ansatz for the Holstein modelJ. Yang, Z.-H. Cui, A. Mahajan, H. Zhai, D. R. Reichman, G. K.-L. ChanJ. Chem. Phys., 2024, 161, 104105.
22.Variational Lang-Firsov approach plus Møller-Plesset perturbation theory with applications to ab initio polariton chemistryZ.-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 beyondH. 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. ChanJ. Chem. Phys., 2023, 159, 234801.
20.Multireference protonation energetics of a dimeric model of nitrogenase iron-sulfur clustersH. Zhai, S. Lee, Z.-H. Cui, L. Cao, U. Ryde, G. K.-L. ChanJ. Phys. Chem. A, 2023, 127, 9974.
19.Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistryS. 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. ChanNat. Commun., 2023, 14, 1952.Highlighted by MIT Technology Review and Computational Chemistry Highlights.
18.Systematic electronic structure in the cuprate parent state from quantum many-body simulationsZ.-H. Cui, H. Zhai, X. Zhang, G. K.-L. ChanScience, 2022, 377, 1192.Highlighted by phys.org and Caltech News.
17.Pure state v-representability of density matrix embedding theoryF. M. Faulstich, R. Kim, Z.-H. Cui, Z. Wen, G. K.-L. Chan, L. LinJ. Chem. Theory Comput., 2022, 18, 851.
16.Numerical continuum tensor networks in two dimensionsR. Haghshenas, Z.-H. Cui, G. K.-L. ChanPhys. Rev. Research, 2021, 3, 023057.
15.Ground-state phase diagram of the three-band Hubbard model from density matrix embedding theoryZ.-H. Cui, C. Sun, U. Ray, B.-X. Zheng, Q. Sun, G. K.-L. ChanPhys. Rev. Research, 2020, 2, 043259.
14.Hydrogen evolution on restructured B-rich WB: metastable surface states and isolated active sitesZ. Zhang, Z.-H. Cui, E. Jimenez-Izal, P. Sautet, A. N. AlexandrovaACS Catal., 2020, 10, 13867.
13.Ground-state properties of the hydrogen chain: dimerization, insulator-to-metal transition, and magnetic phasesM. 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!.
12.Recent developments in the PySCF program packageQ. 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.Hybrid functionals with system-dependent parameters: Conceptual foundations and methodological developmentsM.-Y. Zhang†, Z.-H. Cui†, Y.-C. Wang, H. JiangWIREs Comput. Mol. Sci., 2020, 10, e1476.
10.Finite-temperature density matrix embedding theoryC. Sun, U. Ray, Z.-H. Cui, M. Stoudenmire, M. Ferrero, G. K.-L. ChanPhys. Rev. B, 2020, 101, 075131.
9.Bandgap tuning of two-dimensional materials by sphere diameter engineeringM. 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 theoryT. Zhu, Z.-H. Cui, G. K.-L. ChanJ. Chem. Theory Comput., 2020, 16, 141.
7.Efficient implementation of ab initio quantum embedding in periodic systems: density matrix embedding theoryZ.-H. Cui, T. Zhu, G. K.-L. ChanJ. Chem. Theory Comput., 2020, 16, 119.
6.Projected density matrix embedding theory with applications to the two-dimensional Hubbard modelX. Wu†, Z.-H. Cui†, Y. Tong, M. Lindsey, G. K.-L. Chan, L. LinJ. Chem. Phys., 2019, 151, 064108.
5.Doubly screened hybrid functional: an accurate first-principles approach for both narrow- and wide-gap semiconductorsZ.-H. Cui, Y.-C. Wang, M.-Y. Zhang, X. Xu, H. JiangJ. Phys. Chem. Lett., 2018, 9, 2338.
4.Relative stability of FeS2 polymorphs with the random phase approximation approachM.-Y. Zhang, Z.-H. Cui, H. JiangJ. Mater. Chem. A, 2018, 6, 6606.
3.Prediction of two-dimensional phase of boron with anisotropic electric conductivityZ.-H. Cui, E. Jimenez-Izal, A. N. AlexandrovaJ. Phys. Chem. Lett., 2017, 8, 1224.
2.Theoretical investigation of Ta2O5, TaON, and Ta3N5: electronic band structures and absolute band edgesZ.-H. Cui, H. JiangJ. Phys. Chem. C, 2017, 121, 3241.
1.First-principles study of relative stability of rutile and anatase TiO2 using the random phase approximationZ.-H. Cui, F. Wu, H. JiangPhys. Chem. Chem. Phys., 2016, 18, 29914.