Dr. Iris Theophilou - Publications


These papers are ordered by article relevance. This list contains only the publications related to the Nano-bio Spectroscopy Group and might not be the complete list of the author.

Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
Nicolas Tancogne-Dejean, Micael J. T. Oliveira, Xavier Andrade, Heiko Appel, Carlos H. Borca, Guillaume Le Breton, Florian Buchholz, Alberto Castro, Stefano Corni, Alfredo A. Correa, Umberto De Giovannini, Alain Delgado, Florian G. Eich, Johannes Flick, Gabriel Gil, Adrián Gomez, Nicole Helbig, Hannes Hübener, René Jestädt, Joaquim Jornet-Somoza, Ask H. Larsen, Irina V. Lebedeva, Martin Lüders, Miguel A. L. Marques, Sebastian T. Ohlmann, Silvio Pipolo, Markus Rampp, Carlo A. Rozzi, David A. Strubbe, Shunsuke A. Sato, Christian Schäfer, Iris Theophilou, Alicia Welden, Angel Rubio
Journal of Chemical Physics 152, 124119 (2020)
Light-matter hybrid-orbital-based first-principles methods: the influence of the polariton statistics
Florian Buchholz, Iris Theophilou, Klaas J. H. Giesbertz, Michael Ruggenthaler, Angel Rubio
(submitted), (2020)
Force Balance Approach for Advanced Approximations in Density Functional Theories
Mary-Leena M. Tchenkoue, Markus Penz, Iris Theophilou, Michael Ruggenthaler, Angel Rubio
Journal of Chemical Physics 151, 154107 (2019)
Kinetic-Energy Density-Functional Theory on a Lattice
Iris Theophilou,Florian Buchholz,F. G. Eich,Michael Ruggenthaler, Angel Rubio
Journal Of Chemical Theory And Computation 14 (8), 4072 - 4087 (2018)
Conditions for Describing Triplet States in Reduced Density Matrix Functional Theory
Iris Theophilou, Nektarios N. Lathiotakis, Nicole Helbig
Journal Of Chemical Theory And Computation 12, 2668 - 2678 (2016)
Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems
Xavier Andrade, David A. Strubbe, Umberto De Giovannini, Ask Hjorth Larsen, Micael J. T. Oliveira, Joseba Alberdi-Rodriguez, Alejandro Varas, Iris Theophilou, Nicole Helbig, Matthieu Verstraete, Lorenzo Stella, Fernando Nogueira, Alán Aspuru-Guzik, Alberto Castro, Miguel A. L. Marques, Ángel Rubio
Physical Chemistry Chemical Physics 17, 31371-31396 - 31396 (2015)
Orbitals from local RDMFT: Are they Kohn-Sham or natural orbitals?
Iris Theophilou, Nektarios N. Lathiotakis, Nikitas I. Gidopoulos, Angel Rubio, Nicole Helbig
Journal of Chemical Physics 143, 054106 (2015)
Generalized Pauli constraints in reduced density matrix functional theory
Iris Theophilou, Nektarios N. Lathiotakis, Miguel A. L. Marques, Nicole Helbig
Journal of Chemical Physics 142, 154108 (2015)