536 citations · 1.2k across the 13 of their papers we have counts for
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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…