The full publication list can be found on Google Scholar.
Highlights
Ab initio quantum embedding at finite temperature with density matrix embedding theory
This work extends density matrix embedding theory to finite-temperature ab initio simulations, enabling correlated electronic-structure calculations for realistic materials at nonzero temperature.
Giordano, L.; Tan, Y. S.; Cui, Z.-H.; Sun, C. Ab initio quantum embedding at finite temperature with density matrix embedding theory. J. Chem. Phys. 2026, 164 (15), 154102.
Recent Publications
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
This perspective reviews ten years of PySCF as an open-source quantum chemistry framework and highlights its role in modern computational chemistry software development.
Sun, Q.; et al. The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project. arXiv, 2026, arXiv:2603.14155.
QDK/Chemistry: A Modular Toolkit for Quantum Chemistry Applications
This work presents a modular toolkit for quantum chemistry applications, making it easier to build, test, and connect chemistry workflows for quantum computing.
Baker, N. A.; Bilodeau, B.; Chen, C.; Chen, Y.; Eckhoff, M.; Efimovskaya, A.; Gasparotto, P.; van Gerwen, P.; Gong, R.; Hoang, K.; Hooshmand, Z. QDK/Chemistry: A Modular Toolkit for Quantum Chemistry Applications. arXiv, 2026, arXiv:2601.15253.
Scalable Autoregressive 3D Molecule Generation
This preprint introduces an autoregressive framework for generating three-dimensional molecular structures, connecting molecular design with scalable generative modeling.
Cheng, A. H.; Sun, C.; Aspuru-Guzik, A. Scalable Autoregressive 3D Molecule Generation. arXiv, 2025, arXiv:2505.13791.
Full List
2026
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project Sun, Q.; et al. arXiv, 2026, arXiv:2603.14155
AI-Driven Molecule Generation Baker, N. A.; Liu, H.; Mills, A. W.; Efimovskaya, A.; Sun, C. U.S. Patent Application US20260134953A1, filed Nov. 14, 2024
Ab initio quantum embedding at finite temperature with density matrix embedding theory Giordano, L.; Tan, Y. S.; Cui, Z.-H.; Sun, C. J. Chem. Phys. 2026, 164 (15), 154102
QDK/Chemistry: A Modular Toolkit for Quantum Chemistry Applications Baker, N. A.; Bilodeau, B.; Chen, C.; Chen, Y.; Eckhoff, M.; Efimovskaya, A.; Gasparotto, P.; van Gerwen, P.; Gong, R.; Hoang, K.; Hooshmand, Z. arXiv, 2026, arXiv:2601.15253
2025
Quantum Computing for Quantum Chemistry Schleich, P.; Calderón, L. M.; Sun, C.; Bagherimehrab, M.; Aldossary, A.; Kottmann, J. S.; Aspuru-Guzik, A. American Chemical Society: Washington, DC, 2025
Scalable Autoregressive 3D Molecule Generation Cheng, A. H.; Sun, C.; Aspuru-Guzik, A. arXiv, 2025, arXiv:2505.13791
2024
Waveflow: Boundary-conditioned normalizing flows applied to fermionic wave functions Thiede, L.; Sun, C.; Aspuru-Guzik, A. APL Mach. Learn. 2024, 2 (4)
Electron localization in disordered quantum systems at finite temperatures Sun, C. arXiv, 2024, arXiv:2403.16868
Selected Nonorthogonal Configuration Interaction with Compressed Single and Double Excitations Sun, C.; Gao, F.; Scuseria, G. E. J. Chem. Theory Comput. 2024, 20 (9), 3741-3748
Evaluating the efficiency of ground-state-preparation algorithms Gratsea, K.; Sun, C.; Johnson, P. D. Phys. Rev. A 2024, 109 (4), 042425
2023
Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond Zhai, H.; Larsson, H. R.; Lee, S.; Cui, Z. H.; Zhu, T.; Sun, C.; Peng, L.; Peng, R.; Liao, K.; Toelle, J.; Yang, J.; Li, S.; Chan, G. K. J. Chem. Phys. 2023, 159 (23)
Boosting quantum amplitude exponentially in variational quantum algorithms Kyaw, T. H.; Soley, M. B.; Allen, B.; Bergold, P.; Sun, C.; Batista, V. S.; Aspuru-Guzik, A. Quantum Sci. Technol. 2023, 9 (1), 01LT01
AlphaFold accelerates artificial intelligence powered drug discovery: Efficient discovery of a novel CDK20 small molecule inhibitor Ren, F.; Ding, X.; Zheng, M.; Korzinkin, M.; Cai, X.; Zhu, W.; Mantsyzov, A.; Aliper, A.; Aladinskiy, V.; Cao, Z.; Kong, S.; Long, X.; Liu, B. H. M.; Liu, Y.; Naumov, V.; Shneyderman, A.; Ozerov, I. V.; Wang, J.; Pun, F. W.; Polykovskiy, D. A.; Sun, C.; Levitt, M.; Aspuru-Guzik, A.; Zhavoronkov, A. Chem. Sci. 2023, 14 (6), 1443-1452
2022
SELFIES and the future of molecular string representations Krenn, M.; Ai, Q.; Barthel, S.; Carson, N.; Frei, A.; Frey, N. C.; Friederich, P.; Gaudin, T.; Gayle, A. A.; Jablonka, K. M.; Lameiro, R. F.; Lemm, D.; Lo, A.; Moosavi, S. M.; Napoles-Duarte, J. M.; Nigam, A. K.; Pollice, R.; Rajan, K.; Schatzschneider, U.; Schwaller, P.; Skreta, M.; Smit, B.; Strieth-Kalthoff, F.; Sun, C.; Tom, G.; von Rudorff, G. F.; Wang, A.; White, A. D.; Young, A.; Yu, R.; Aspuru-Guzik, A. Patterns 2022, 3 (10)
2021
Finite Temperature Simulations of Strongly Correlated Systems Sun, C. California Institute of Technology: Pasadena, CA, 2021
2020
Ground-state phase diagram of the three-band Hubbard model from density matrix embedding theory Cui, Z. H.; Sun, C.; Ray, U.; Zheng, B. X.; Sun, Q.; Chan, G. K. L. Phys. Rev. Res. 2020, 2 (4), 043259
Recent developments in the PySCF program package Sun, Q.; Zhang, X.; Banerjee, S.; Bao, P.; Barbry, M.; Blunt, N. S.; Bogdanov, N. A.; Booth, G. H.; Chen, J.; Cui, Z.-H.; Eriksen, J. J.; Gao, Y.; Guo, S.; Hermann, J.; Hermes, M. R.; Koh, K.; Koval, P.; Lehtola, S.; Li, Z.; Liu, J.; Mardirossian, N.; McClain, J. D.; Motta, M.; Mussard, B.; Pham, H. Q.; Pulkin, A.; Purwanto, W.; Robinson, P. J.; Ronca, E.; Sayfutyarova, E. R.; Scheurer, M.; Schurkus, H. F.; Smith, J. E. T.; Sun, C.; Sun, S.-N.; Upadhyay, S.; Wagner, L. K.; Wang, X.; White, A.; Whitfield, J. D.; Williamson, M. J.; Wouters, S.; Yang, J.; Yu, J. M.; Zhu, T.; Berkelbach, T. C.; Sharma, S.; Sokolov, A. Y.; Chan, G. K. J. Chem. Phys. 2020, 153 (2)
Finite-temperature density matrix embedding theory Sun, C.; Ray, U.; Cui, Z. H.; Stoudenmire, M.; Ferrero, M.; Chan, G. K. L. Phys. Rev. B 2020, 101 (7), 075131
Determining eigenstates and thermal states on a quantum computer using quantum imaginary time evolution Motta, M.; Sun, C.; Tan, A. T. K.; O'Rourke, M. J.; Ye, E.; Minnich, A. J.; Brandao, F. G. S. L.; Chan, G. K.-L. Nat. Phys. 2020, 16 (2), 205-210
2015
Monte-Carlo simulations of spin-crossover phenomena based on a vibronic Ising-like model with realistic parameters Ye, H. Z.; Sun, C.; Jiang, H. Phys. Chem. Chem. Phys. 2015, 17 (10), 6801-6808