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Qiming Sun
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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
13452018
Recent developments in the PySCF program package
Q Sun, X Zhang, S Banerjee, P Bao, M Barbry, NS Blunt, NA Bogdanov, ...
The Journal of chemical physics 153 (2), 2020
6412020
OpenFermion: the electronic structure package for quantum computers
JR McClean, NC Rubin, KJ Sung, ID Kivlichan, X Bonet-Monroig, Y Cao, ...
Quantum Science and Technology 5 (3), 034014, 2020
4692020
Quantum embedding theories
Q Sun, GKL Chan
Accounts of chemical research 49 (12), 2705-2712, 2016
2642016
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
2562017
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
2322017
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
2202016
Libcint: An efficient general integral library for g aussian basis functions
Q Sun
Journal of computational chemistry 36 (22), 1664-1671, 2015
2102015
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
1822016
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
1672017
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
1192015
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
1122017
BDF: A relativistic electronic structure program package
Y Zhang, B Suo, Z Wang, N Zhang, Z Li, Y Lei, W Zou, J Gao, D Peng, ...
The Journal of Chemical Physics 152 (6), 2020
992020
Gaussian and plane-wave mixed density fitting for periodic systems
Q Sun, TC Berkelbach, JD McClain, GK Chan
The Journal of chemical physics 147 (16), 2017
922017
Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunction simulations
Z Li, S Guo, Q Sun, GKL Chan
Nature chemistry 11 (11), 1026-1033, 2019
872019
Alchemy: A quantum chemistry dataset for benchmarking ai models
G Chen, P Chen, CY Hsieh, CK Lee, B Liao, R Liao, W Liu, J Qiu, Q Sun, ...
arXiv preprint arXiv:1906.09427, 2019
762019
Comparison of restricted, unrestricted, inverse, and dual kinetic balances for four-component relativistic calculations
Q Sun, W Liu, W Kutzelnigg
Theoretical Chemistry Accounts 129, 423-436, 2011
692011
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), 2009
682009
ET; Sun, C.; Sun, S
Q Sun, X Zhang, S Banerjee, P Bao, M Barbry, NS Blunt, NA Bogdanov, ...
N, 0
61
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), 2012
592012
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