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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…
Quasi-particle energy spectra in local reduced density matrix functional theory
Nektarios N. Lathiotakis, Nicole Helbig, Angel Rubio +1
Recently, we introduced (e-print arXiv:1407.7128) {\em local reduced density matrix functional theory} (local RDMFT), a theoretical scheme capable of incorporating static correlati…