Qiming Sun
TitleCited byYear
PySCF: the Python‐based simulations of chemistry framework
Q Sun, TC Berkelbach, NS Blunt, GH Booth, S Guo, Z Li, J Liu, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (1), e1340, 2018
1442018
PySCF: the Python‐based simulations of chemistry framework
Q Sun, TC Berkelbach, NS Blunt, GH Booth, S Guo, Z Li, J Liu, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (1), e1340, 2018
1442018
N-Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer …
S Guo, MA Watson, W Hu, Q Sun, GKL Chan
Journal of chemical theory and computation 12 (4), 1583-1591, 2016
922016
A practical guide to density matrix embedding theory in quantum chemistry
S Wouters, CA Jiménez-Hoyos, Q Sun, GKL Chan
Journal of chemical theory and computation 12 (6), 2706-2719, 2016
732016
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
M Motta, DM Ceperley, GKL Chan, JA Gomez, E Gull, S Guo, ...
Physical Review X 7 (3), 031059, 2017
642017
Gaussian-based coupled-cluster theory for the ground-state and band structure of solids
J McClain, Q Sun, GKL Chan, TC Berkelbach
Journal of chemical theory and computation 13 (3), 1209-1218, 2017
602017
Quantum embedding theories
Q Sun, GKL Chan
Accounts of chemical research 49 (12), 2705-2712, 2016
592016
Stochastic multiconfigurational self-consistent field theory
RE Thomas, Q Sun, A Alavi, GH Booth
Journal of chemical theory and computation 11 (11), 5316-5325, 2015
492015
Exact two-component relativistic theory for nuclear magnetic resonance parameters
Q Sun, W Liu, Y Xiao, L Cheng
The Journal of chemical physics 131 (8), 081101, 2009
442009
Exact two-component relativistic theory for NMR parameters: General formulation and pilot application
Q Sun, Y Xiao, W Liu
The Journal of chemical physics 137 (17), 174105, 2012
372012
Comparison of restricted, unrestricted, inverse, and dual kinetic balances for four-component relativistic calculations
Q Sun, W Liu, W Kutzelnigg
Theoretical Chemistry Accounts 129 (3-5), 423-436, 2011
372011
Automated construction of molecular active spaces from atomic valence orbitals
ER Sayfutyarova, Q Sun, GKL Chan, G Knizia
Journal of chemical theory and computation 13 (9), 4063-4078, 2017
362017
Fully relativistic theories and methods for NMR parameters
Y Xiao, Q Sun, W Liu
Theoretical Chemistry Accounts 131 (1), 1080, 2012
342012
Exact and optimal quantum mechanics/molecular mechanics boundaries
Q Sun, GKL Chan
Journal of chemical theory and computation 10 (9), 3784-3790, 2014
312014
A general second order complete active space self-consistent-field solver for large-scale systems
Q Sun, J Yang, GKL Chan
Chemical Physics Letters 683, 291-299, 2017
282017
Libcint: An efficient general integral library for G aussian basis functions
Q Sun
Journal of computational chemistry 36 (22), 1664-1671, 2015
232015
The python-based simulations of chemistry framework (PySCF)
Q Sun, TC Berkelbach, NS Blunt, GH Booth, S Guo, Z Li, J Liu, J McClain, ...
arXiv preprint arXiv:1701.08223, 2017
182017
Excited states of OsO4: A comprehensive time‐dependent relativistic density functional theory study
Y Zhang, W Xu, Q Sun, W Zou, W Liu
Journal of computational chemistry 31 (3), 532-551, 2010
162010
Gaussian and plane-wave mixed density fitting for periodic systems
Q Sun, TC Berkelbach, JD McClain, GKL Chan
The Journal of chemical physics 147 (16), 164119, 2017
132017
Wiley Interdiscip. Rev.: Comput. Mol. Sci. 8, e1340 (2018)
Q Sun, TC Berkelbach, NS Blunt, GH Booth, S Guo, Z Li, J Liu, ...
10
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Articles 1–20