536 citations · 1.2k across the 13 of their papers we have counts for
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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…
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…
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…
Structure of the first order Reduced Density Matrix in three electron systems: A Generalized Pauli Constraints assisted study
Iris Theophilou, Nektarios Lathiotakis, Nicole Helbig
We investigate the structure of the one-body Reduced Density Matrix (1RDM) of three electron systems, i.e. doublet and quadruplet spin configurations, corresponding to the smallest…
Conditions for describing triplet states in reduced density matrix functional theory
Iris Theophilou, Nektarios N. Lathiotakis, Nicole Helbig
We consider necessary conditions for the one-body-reduced density matrix (1RDM) to correspond to a triplet wave-function of a two electron system. The conditions concern the occupa…
Orbitals from local RDMFT: Are they Kohn-Sham or Natural Orbitals?
Iris Theophilou, Nektarios N. Lathiotakis, Nikitas I. Gidopoulos +2
Recently, an approximate theoretical framework was introduced, called local reduced density matrix functional theory (local-RDMFT), where functionals of the one-body reduced densit…
Generalized Pauli constraints in reduced density matrix functional theory
Iris Theophilou, Nektarios N. Lathiotakis, Miguel A. L. Marques +1
Functionals of the one-body reduced density matrix (1-RDM) are routinely minimized under Coleman's ensemble -representability conditions. Recently, the topic of pure-state -r…
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 +13
Real-space grids are a powerful alternative for the simulation of electronic systems. One of the main advantages of the approach is the flexibility and simplicity of working direct…
Charge transfer excitations from excited state Hartree-Fock subsequent minimization scheme
Iris Theophilou, M. Tassi, S. Thanos
Photoinduced charge-transfer processes play a key role for novel photovoltaic phenomena and devices. Thus, the development of ab initio methods that allow for an accurate and compu…