Qiming Sun
- Email:
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
- 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,
- 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
- 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
- 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
- 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
- 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
- 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
- Q. Sun, "Co-iterative augmented Hessian method for orbital optimization". arXiv preprint, arXiv:1610.08423
- 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
- Q. Sun, G. K. Chan, "Quantum embedding theories". Acc. Chem. Res., 49 (2016), 2705-2712
- 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
- Q. Sun, "Libcint: An efficient general integral library for Gaussian basis functions". J. Comput. Chem., 36 (2015), 1664-1671
- Q. Sun and G. K.-L. Chan, "Exact and Optimal Quantum Mechanics/Molecular Mechanics Boundaries". J. Chem. Theory Comput., 10 (2014), 3784
- 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.
- Y. Xiao, Q. Sun, W. Liu. "Fully Relativistic Theories and Methods for NMR Parameters." Theor. Chem. Acc., 131 (2012), 1080-1096.
- 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.
- 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.
- Q. Sun, W. Liu, Y. Xiao, L. Cheng, "Exact two-component relativistic theory for nuclear magnetic resonance parameters" J. Chem. Phys., 131 (2009), 081101.
- 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.
