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