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 | 1484 | 2018 |

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 | 757 | 2020 |

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 | 516 | 2020 |

Quantum embedding theories Q Sun, GKL Chan Accounts of chemical research 49 (12), 2705-2712, 2016 | 286 | 2016 |

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 | 269 | 2017 |

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 | 249 | 2017 |

Libcint: An efficient general integral library for g aussian basis functions Q Sun Journal of computational chemistry 36 (22), 1664-1671, 2015 | 249 | 2015 |

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 | 235 | 2016 |

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 | 193 | 2017 |

*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 | 187 | 2016 |

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 | 118 | 2015 |

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 | 115 | 2020 |

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 | 113 | 2017 |

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 | 94 | 2017 |

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 | 93 | 2019 |

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 | 81 | 2019 |

ET; Sun, C.; Sun, S Q Sun, X Zhang, S Banerjee, P Bao, M Barbry, NS Blunt, NA Bogdanov, ... N, 0 | 75 | |

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 | 71 | 2011 |

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 | 68 | 2009 |

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 | 59 | 2012 |