Qiming Sun

Projects

Research interests

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.