Multiconfiguration self-consistent field and multireference configuration interaction methods and applications PG Szalay, T Muller, G Gidofalvi, H Lischka, R Shepard Chemical reviews 112 (1), 108-181, 2012 | 627 | 2012 |

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 084801, 2021 | 190 | 2021 |

Active-space two-electron reduced-density-matrix method: Complete active-space calculations without diagonalization of the -electron Hamiltonian G Gidofalvi, DA Mazziotti The Journal of chemical physics 129 (13), 134108, 2008 | 167 | 2008 |

Large-scale variational two-electron reduced-density-matrix-driven complete active space self-consistent field methods J Fosso-Tande, TS Nguyen, G Gidofalvi, AE DePrince III Journal of chemical theory and computation 12 (5), 2260-2271, 2016 | 121 | 2016 |

Strong correlation in acene sheets from the active-space variational two-electron reduced density matrix method: effects of symmetry and size K Pelzer, L Greenman, G Gidofalvi, DA Mazziotti The Journal of Physical Chemistry A 115 (22), 5632-5640, 2011 | 100 | 2011 |

Spin and symmetry adaptation of the variational two-electron reduced-density-matrix method G Gidofalvi, DA Mazziotti Physical Review A 72 (5), 052505, 2005 | 73 | 2005 |

Molecular properties from variational reduced-density-matrix theory with three-particle -representability conditions G Gidofalvi, DA Mazziotti The Journal of chemical physics 126 (2), 024105, 2007 | 49 | 2007 |

Boson correlation energies via variational minimization with the two-particle reduced density matrix: Exact N-representability conditions for harmonic interactions G Gidofalvi, DA Mazziotti Physical Review A 69 (4), 042511, 2004 | 48 | 2004 |

Computation of quantum phase transitions by reduced-density-matrix mechanics G Gidofalvi, DA Mazziotti Physical Review A 74 (1), 012501, 2006 | 45 | 2006 |

Application of variational reduced-density-matrix theory to the potential energy surfaces of the nitrogen and carbon dimers G Gidofalvi, DA Mazziotti The Journal of chemical physics 122 (19), 194104, 2005 | 41 | 2005 |

Direct calculation of excited-state electronic energies and two-electron reduced density matrices from the anti-Hermitian contracted Schrödinger equation G Gidofalvi, DA Mazziotti Physical Review A 80 (2), 022507, 2009 | 39 | 2009 |

Application of variational reduced-density-matrix theory to organic molecules G Gidofalvi, DA Mazziotti The Journal of chemical physics 122 (9), 094107, 2005 | 36 | 2005 |

The multifacet graphically contracted function method. I. Formulation and implementation R Shepard, G Gidofalvi, SR Brozell The Journal of Chemical Physics 141 (6), 064105, 2014 | 28 | 2014 |

The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry H Lischka, R Shepard, T Müller, PG Szalay, RM Pitzer, AJA Aquino, ... The journal of chemical physics 152 (13), 134110, 2020 | 27 | 2020 |

The representation and parametrization of orthogonal matrices R Shepard, SR Brozell, G Gidofalvi The Journal of Physical Chemistry A 119 (28), 7924-7939, 2015 | 26 | 2015 |

Variational reduced-density-matrix theory applied to the potential energy surfaces of carbon monoxide in the presence of electric fields G Gidofalvi, DA Mazziotti The Journal of Physical Chemistry A 110 (16), 5481-5486, 2006 | 22 | 2006 |

Multireference self-consistent-field energies without the many-electron wave function through a variational low-rank two-electron reduced-density-matrix method G Gidofalvi, DA Mazziotti The Journal of chemical physics 127 (24), 244105, 2007 | 20 | 2007 |

Computation of dipole, quadrupole, and octupole surfaces from the variational two-electron reduced density matrix method G Gidofalvi, DA Mazziotti The Journal of chemical physics 125 (14), 144102, 2006 | 20 | 2006 |

Heterogeneous CPU+ GPU algorithm for variational two-electron reduced-density matrix-driven complete active-space self-consistent field theory JW Mullinax, E Maradzike, LN Koulias, M Mostafanejad, E Epifanovsky, ... Journal of chemical theory and computation 15 (11), 6164-6178, 2019 | 19 | 2019 |

Analytic energy gradients for variational two-electron reduced-density matrix methods within the density fitting approximation JW Mullinax, E Epifanovsky, G Gidofalvi, AE DePrince III Journal of chemical theory and computation 15 (1), 276-289, 2018 | 19 | 2018 |