Publications

Publications of I. Theophilou

Journal Article (10)

2021
Journal Article
I. Theophilou, T. Reinhard, A. Rubio, and M. Ruggenthaler, Approximations based on density-matrix embedding theory for density-functional theories, Electronic Structure 3 (3), 035001 (2021).
2020
Journal Article
I. Theophilou, M. Penz, M. Ruggenthaler, and A. Rubio, Virial Relations for Electrons Coupled to Quantum Field Modes, Journal of Chemical Theory and Computation 16 (10), 6236–6243 (2020).
Journal Article
F. Buchholz, I. Theophilou, K. J. H. Giesbertz, M. Ruggenthaler, and A. Rubio, Light–Matter Hybrid-Orbital-Based First-Principles Methods: The Influence of Polariton Statistics, Journal of Chemical Theory and Computation 16 (9), 5601–5620 (2020).
Journal Article
N. Tancogne-Dejean, M. J. T. Oliveira, X. Andrade, H. Appel, C. H. Borca, G. Le Breton, F. Buchholz, A. Castro, S. Corni, A. A. Correa, U. de Giovannini, A. Delgado, F. G. Eich, J. Flick, G. Gil, A. Gomez, N. Helbig, H. Hübener, R. Jestädt, J. Jornet-Somoza, A. H. Larsen, I. V. Lebedeva, M. Lüders, M. A. L. Marques, S. T. Ohlmann, S. Pipolo, M. Rampp, C. A. Rozzi, D. A. Strubbe, S. Sato, C. Schäfer, I. Theophilou, A. Welden, and A. Rubio, Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems, The Journal of Chemical Physics 152 (12), 124119 (2020).
2019
Journal Article
F. Buchholz, I. Theophilou, S. E. B. Nielsen, M. Ruggenthaler, and A. Rubio, Reduced Density-Matrix Approach to Strong Matter-Photon Interaction, ACS Photonics 6 (11), 2694–2711 (2019).
Journal Article
M.-L. Tchenkoue Djouom, M. Penz, I. Theophilou, M. Ruggenthaler, and A. Rubio, Force balance approach for advanced approximations in density functional theories, The Journal of Chemical Physics 151 (15), 154107 (2019).
Journal Article
U. Mordovina, T. Reinhard, I. Theophilou, H. Appel, and A. Rubio, Self-Consistent Density-Functional Embedding: A Novel Approach for Density-Functional Approximations, Journal of Chemical Theory and Computation 15 (10), 5209–5220 (2019).
2018
Journal Article
I. Theophilou, F. Buchholz, F. G. Eich, M. Ruggenthaler, and A. Rubio, Kinetic-Energy Density-Functional Theory on a Lattice, Journal of Chemical Theory and Computation 14 (8), 4072–4087 (2018).
Journal Article
I. Theophilou, N. N. Lathiotakis, and N. Helbig, Structure of the first order reduced density matrix in three electron systems: A generalized Pauli constraints assisted study, The Journal of Chemical Physics 148 (11), 114108 (2018).
2016
Journal Article
I. Theophilou, N. N. Lathiotakis, and N. Helbig, Conditions for Describing Triplet States in Reduced Density Matrix Functional Theory, Journal of Chemical Theory and Computation 12 (6), 2668–2678 (2016).
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