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 | 421 | 2018 |

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 | 421 | 2018 |

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 | 137 | 2017 |

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 | 136 | 2020 |

*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 | 132 | 2016 |

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 | 110 | 2016 |

Quantum embedding theories Q Sun, GKL Chan Accounts of chemical research 49 (12), 2705-2712, 2016 | 106 | 2016 |

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 | 99 | 2017 |

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 | 80 | 2015 |

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 | 70 | 2017 |

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 | 51 | 2009 |

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 | 50 | 2017 |

Libcint: An efficient general integral library for G aussian basis functions Q Sun Journal of computational chemistry 36 (22), 1664-1671, 2015 | 46 | 2015 |

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 | 46 | 2012 |

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), 423-436, 2011 | 43 | 2011 |

Fully relativistic theories and methods for NMR parameters Y Xiao, Q Sun, W Liu Theoretical Chemistry Accounts 131 (1), 1-17, 2012 | 39 | 2012 |

Exact and optimal quantum mechanics/molecular mechanics boundaries Q Sun, GKL Chan Journal of chemical theory and computation 10 (9), 3784-3790, 2014 | 35 | 2014 |

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), 024109, 2020 | 33 | 2020 |

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 | 32 | 2017 |

Wiley Interdiscip. Rev.: Comput. Mol. Sci. 8, e1340 (2018) Q Sun, TC Berkelbach, NS Blunt, GH Booth, S Guo, Z Li, J Liu, ... arXiv preprint arXiv:1701.08223, 0 | 27 | |