Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems X Andrade, D Strubbe, U De Giovannini, AH Larsen, MJT Oliveira, ... Physical Chemistry Chemical Physics 17 (47), 31371-31396, 2015 | 474 | 2015 |

Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems N Tancogne-Dejean, MJT Oliveira, X Andrade, H Appel, CH Borca, ... J. Chem. Phys. 152, 124119, 2020 | 183 | 2020 |

Generalized Pauli constraints in reduced density matrix functional theory I Theophilou, NN Lathiotakis, MAL Marques, N Helbig The Journal of chemical physics 142 (15), 154108, 2015 | 51 | 2015 |

Reduced Density-Matrix Approach to Strong Matter-Photon Interaction F Buchholz, I Theophilou, SEB Nielsen, M Ruggenthaler, A Rubio 10.1021/acsphotonics.9b00648, 2018 | 30 | 2018 |

Hartree–Fock calculation for excited states M Tassi, I Theophilou, S Thanos International Journal of Quantum Chemistry 113 (5), 690-693, 2013 | 19 | 2013 |

Spin contamination for Hartree-Fock, optimized effective potential, and density functional approximations I Theophilou, S Thanos, AK Theophilou The Journal of chemical physics 127 (23), 234103, 2007 | 19 | 2007 |

Light–matter hybrid-orbital-based first-principles methods: The influence of polariton statistics F Buchholz, I Theophilou, KJH Giesbertz, M Ruggenthaler, A Rubio Journal of chemical theory and computation 16 (9), 5601-5620, 2020 | 14 | 2020 |

Self-consistent density-functional embedding: A novel approach for density-functional approximations U Mordovina, TE Reinhard, I Theophilou, H Appel, A Rubio Journal of chemical theory and computation 15 (10), 5209-5220, 2019 | 14 | 2019 |

Orbitals from local RDMFT: Are they Kohn-Sham or natural orbitals? I Theophilou, NN Lathiotakis, NI Gidopoulos, A Rubio, N Helbig The Journal of Chemical Physics 143 (5), 054106, 2015 | 14 | 2015 |

Force Balance Approach for Advanced Approximations in Density Functional Theories MLM Tchenkoue, M Penz, I Theophilou, M Ruggenthaler, A Rubio J. Chem.Phys. 151, 154107, 2019 | 12 | 2019 |

Kinetic-energy density-functional theory on a lattice I Theophilou, F Buchholz, FG Eich, M Ruggenthaler, A Rubio Journal of Chemical Theory and Computation 14 (8), 4072-4087, 2018 | 11 | 2018 |

Conditions for describing triplet states in reduced density matrix functional theory I Theophilou, NN Lathiotakis, N Helbig Journal of chemical theory and computation 12 (6), 2668-2678, 2016 | 8 | 2016 |

Virial relations for electrons coupled to quantum field modes I Theophilou, M Penz, M Ruggenthaler, A Rubio Journal of Chemical Theory and Computation 16 (10), 6236-6243, 2020 | 5 | 2020 |

Double excitations from modified Hartree Fock subsequent minimization scheme M Tassi, I Theophilou, S Thanos The Journal of Chemical Physics 138 (12), 124107, 2013 | 5 | 2013 |

Charge transfer excitations from excited state Hartree-Fock subsequent minimization scheme I Theophilou, M Tassi, S Thanos The Journal of Chemical Physics 140 (16), 164102, 2014 | 4 | 2014 |

Structure of the first order reduced density matrix in three electron systems: A generalized Pauli constraints assisted study I Theophilou, NN Lathiotakis, N Helbig The Journal of Chemical Physics 148 (11), 114108, 2018 | 3 | 2018 |

Spin projected and improved energy states from unrestricted Hartree–Fock I Theophilou, S Thanos Molecular Physics 109 (11), 1495-1502, 2011 | 2 | 2011 |

Dissociation energies for small molecules from symmetry projected Hartree Fock states I Theophilou, S Thanos, VN Glushkov Journal of Physics: Conference Series 213 (1), 012030, 2010 | 2 | 2010 |

Approximate spin symmetries in single determinantal approximations of many electron systems AK Theophilou, S Thanos, I Theophilou, VN Glushkov Journal of Physics: Conference Series 104 (1), 012020, 2008 | 2 | 2008 |

Approximations based on density-matrix embedding theory for density-functional theories I Theophilou, TE Reinhard, A Rubio, M Ruggenthaler Electronic Structure 3 (3), 035001, 2021 | 1 | 2021 |