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20142021
most citedReal-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems

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

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physics.chem-ph2016★ 11 cited

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…