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Iris Theophilou
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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
4742015
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
1832020
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
512015
Reduced Density-Matrix Approach to Strong Matter-Photon Interaction
F Buchholz, I Theophilou, SEB Nielsen, M Ruggenthaler, A Rubio
10.1021/acsphotonics.9b00648, 2018
302018
Hartree–Fock calculation for excited states
M Tassi, I Theophilou, S Thanos
International Journal of Quantum Chemistry 113 (5), 690-693, 2013
192013
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
192007
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
142020
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
142019
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
142015
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
122019
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
112018
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
82016
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
52020
Double excitations from modified Hartree Fock subsequent minimization scheme
M Tassi, I Theophilou, S Thanos
The Journal of Chemical Physics 138 (12), 124107, 2013
52013
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
42014
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
32018
Spin projected and improved energy states from unrestricted Hartree–Fock
I Theophilou, S Thanos
Molecular Physics 109 (11), 1495-1502, 2011
22011
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
22010
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
22008
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
12021
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Articles 1–20