Towards quantum chemistry on a quantum computer BP Lanyon, JD Whitfield, GG Gillett, ME Goggin, MP Almeida, I Kassal, ... Nature Chemistry 2 (2), 106-111, 2010 | 926 | 2010 |

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 | 749 | 2020 |

Simulation of electronic structure Hamiltonians using quantum computers JD Whitfield, J Biamonte, A Aspuru-Guzik Molecular Physics 109 (5), 735-750, 2011 | 629 | 2011 |

Simulating chemistry using quantum computers I Kassal, JD Whitfield, A Perdomo-Ortiz, MH Yung, A Aspuru-Guzik Arxiv preprint arXiv:1007.2648, 2010 | 398 | 2010 |

Faster quantum chemistry simulation on fault-tolerant quantum computers NC Jones, JD Whitfield, PL McMahon, MH Yung, R Van Meter, ... New Journal of Physics 14 (11), 115023, 2012 | 206 | 2012 |

Quantum simulation of helium hydride cation in a solid-state spin register Y Wang, F Dolde, J Biamonte, R Babbush, V Bergholm, S Yang, I Jakobi, ... ACS nano 9 (8), 7769-7774, 2015 | 169 | 2015 |

Quantum stochastic walks: A generalization of classical random walks and quantum walks JD Whitfield, CA Rodríguez-Rosario, A Aspuru-Guzik Physical Review A 81 (2), 022323, 2010 | 141 | 2010 |

Bravyi-Kitaev Superfast simulation of electronic structure on a quantum computer K Setia, JD Whitfield The Journal of chemical physics 148 (16), 2018 | 127 | 2018 |

Superfast encodings for fermionic quantum simulation K Setia, S Bravyi, A Mezzacapo, JD Whitfield Physical Review Research 1 (3), 033033, 2019 | 118 | 2019 |

Reducing qubit requirements for quantum simulations using molecular point group symmetries K Setia, R Chen, JE Rice, A Mezzacapo, M Pistoia, JD Whitfield Journal of Chemical Theory and Computation 16 (10), 6091-6097, 2020 | 115 | 2020 |

Operator locality in the quantum simulation of fermionic models V Havlíček, M Troyer, JD Whitfield Physical Review A 95 (3), 032332, 2017 | 104 | 2017 |

Solving Quantum Ground-State Problems with Nuclear Magnetic Resonance Z Li, MH Yung, H Chen, D Lu, JD Whitfield, X Peng, A Aspuru-Guzik, J Du Scientific Reports 1, 2011 | 93 | 2011 |

Local spin operators for fermion simulations JD Whitfield, V Havlíček, M Troyer Physical Review A 94 (3), 030301, 2016 | 83 | 2016 |

Achieving a quantum smart workforce CD Aiello, DD Awschalom, H Bernien, T Brower, KR Brown, TA Brun, ... Quantum Science and Technology 6 (3), 030501, 2021 | 80 | 2021 |

Computational complexity in electronic structure JD Whitfield, PJ Love, A Aspuru-Guzik Physical Chemistry Chemical Physics 15 (2), 397-411, 2013 | 80 | 2013 |

Quantum transport enhancement by time-reversal symmetry breaking Z Zimborás, M Faccin, Z Kadar, JD Whitfield, BP Lanyon, J Biamonte Scientific reports 3 (1), 2361, 2013 | 78 | 2013 |

Ground-state spin logic JD Whitfield, M Faccin, JD Biamonte Europhysics Letters 99 (5), 57004, 2012 | 73 | 2012 |

Introduction to quantum algorithms for physics and chemistry MH Yung, JD Whitfield, S Boixo, DG Tempel, A Aspuru‐Guzik Quantum Information and Computation for Chemistry, 67-106, 2014 | 72 | 2014 |

Adiabatic quantum simulators JD Biamonte, V Bergholm, JD Whitfield, J Fitzsimons, A Aspuru-Guzik AIP, 2011 | 44 | 2011 |

Simulation of classical thermal states on a quantum computer: A transfer-matrix approach MH Yung, D Nagaj, JD Whitfield, A Aspuru-Guzik Physical Review A 82 (6), 060302, 2010 | 38 | 2010 |