Projects

• PySCF, Python based simulations of chemistry framework.
• libcint is an open source library to evaluate one-electron / two-electron integrals for Cartesian / real-spheric / spinor Gaussian type functions.

Research interests

• Ab initio quantum chemistry methods for molecular ground and excited states.
• Correlation and relativistic effects for molecular electronic and magnetic properties.
• Electronic structure of crystal and surface systems.
• Electron correlation effects in biological transition metal systems.
• High performance computational quantum chemistry program.
• Parallel algorithms for Intel Xeon Phi coprocessor and GPU architecture.

Publications

1. Q. Sun, T. C. Berkelbach, J. D. McClain, G. K.-L. Chan, "Gaussian and plane-wave mixed density fitting for periodic systems" arXiv preprint, arXiv:1707.07114,


2. M. Motta, D. M. Ceperley, G. K.-L. Chan, Q. Sun, S. Zhang et al., "Towards the solution of the many-electron problem in real materials: equation of state of the hydrogen chain with state-of-the-art many-body methods". Phys. Rev. X


3. E. R. Sayfutyarova, Q. Sun, G. K. Chan, G. Knizia, "Automated construction of molecular active spaces from atomic valence orbitals". J. Chem. Theory Comput., 13 (2017), 4063 - 4078


4. Q. Sun, J. Yang, G. K. Chan, "A general second order complete active space self-consistent-field solver for large-scale systems". Chem. Phys. Lett., 683 (2017), 291-299


5. J. McClain, Q. Sun, G. K. Chan, T. C. Berkelbach, "Gaussian-Based Coupled-Cluster Theory for the Ground-State and Band Structure of Solids". J. Chem. Theory Comput., 13 (2017), 1209-1218


6. Q. Sun, T. C. Berkelbach, G. K. Chan, et al., "The Python-based Simulations of Chemistry Framework (PySCF)". WIREs Comput. Mol. Sci., DOI: 10.1002/wcms.1340


7. S. Wouters, C. A. Jiménez-Hoyos, Q. Sun, G. K. Chan, "A practical guide to density matrix embedding theory in quantum chemistry". J. Chem. Theory Comput., 12 (2016), 2706-2719


8. Q. Sun, "Co-iterative augmented Hessian method for orbital optimization". arXiv preprint, arXiv:1610.08423


9. S. Guo, M. A. Watson, W. Hu, Q. Sun, G. K. Chan, "N-Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer Model of Poly (p-Phenylenevinylene)". J. Chem. Theory Comput., 12 (2016), 1583-1591


10. Q. Sun, G. K. Chan, "Quantum embedding theories". Acc. Chem. Res., 49 (2016), 2705-2712


11. R. E. Thomas, Q. Sun, A. Alavi, G. H. Booth, "Stochastic Multi-configurational Self-Consistent Field Theory". J. Chem. Theory Comput., 11 (2015), 5316-5325


12. Q. Sun, "Libcint: An efficient general integral library for Gaussian basis functions". J. Comput. Chem., 36 (2015), 1664-1671


13. Q. Sun and G. K.-L. Chan, "Exact and Optimal Quantum Mechanics/Molecular Mechanics Boundaries". J. Chem. Theory Comput., 10 (2014), 3784


14. Q. Sun, Y. Xiao, W. Liu. "Exact two-component relativistic theory for NMR parameters: General formulation and pilot application." J. Chem. Phys., 137 (2012), 174105.


15. Y. Xiao, Q. Sun, W. Liu. "Fully Relativistic Theories and Methods for NMR Parameters." Theor. Chem. Acc., 131 (2012), 1080-1096.


16. Q. Sun, W. Liu, W. Kutzelnigg, "Comparison of restricted, unrestricted, inverse, and dual kinetic balances for four-component relativistic calculations." Theor. Chem. Acc., 129 (2011), 423-436.


17. A. Liu, Q. Sun, J. Cui, J. Zheng, W. Liu, X. Wan, "Tuning Mesomorphic Properties and Handedness of Chiral Calamitic Liquid Crystals by Minimal Modification of the Effective Core". Chirality, 23 (2011), E74-E83.


18. Q. Sun, W. Liu, Y. Xiao, L. Cheng, "Exact two-component relativistic theory for nuclear magnetic resonance parameters" J. Chem. Phys., 131 (2009), 081101.


19. Y. Zhang, W. Xu, Q. Sun, W. Zou, W. Liu, "Excited States of OsO4: A Comprehensive Time-Dependent Relativistic Density Functional Theory Study". J. Chem. Phys., 31 (2010), 532-551.