52 citations · 92 across the 3 of their papers we have counts for
8 papers
Approximations based on density-matrix embedding theory for density-functional theories
Iris Theophilou, Teresa E. Reinhard, Angel Rubio +1
Recently a novel approach to find approximate exchange-correlation functionals in density-functional theory (DFT) was presented (U. Mordovina et. al., JCTC 15, 5209 (2019)), which…
Light-matter hybrid-orbital-based first-principles methods: the influence of the polariton statistics
Florian Buchholz, Iris Theophilou, Klaas J. H. Giesbertz +2
A detailed understanding of strong matter-photon interactions requires first-principle methods that can solve the fundamental Pauli-Fierz Hamiltonian of non-relativistic quantum el…
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 +31
Over the last years extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high-degree of…
Force Balance Approach for Advanced Approximations in Density Functional Theories
Mary-Leena M. Tchenkoue, Markus Penz, Iris Theophilou +2
We propose a systematic and constructive way to determine the exchange-correlation potentials of density-functional theories including vector potentials. The approach does not rely…
Reduced Density-Matrix Approach to Strong Matter-Photon Interaction
Florian Buchholz, Iris Theophilou, Soeren Ersbak Bang Nielsen +2
We present a first-principles approach to electronic many-body systems strongly coupled to cavity modes in terms of matter-photon one-body reduced density matrices. The theory is f…
Kinetic-Energy Density-Functional Theory on a Lattice
Iris Theophilou, Florian Buchholz, F. G. Eich +2
We present a kinetic-energy density-functional theory and the corresponding kinetic-energy Kohn-Sham (keKS) scheme on a lattice and show that by including more observables explicit…