Hierarchy Configuration Interaction: Combining Seniority Number and Excitation Degree
Fábris Kossoski,
Yann Damour,
Pierre-François Loos
Abstract:We propose a novel partitioning of the Hilbert space, hierarchy configuration interaction (hCI), where the excitation degree (with respect to a given reference determinant) and the seniority number (i.e., the number of unpaired electrons) are combined in a single hierarchy parameter. The key appealing feature of hCI is that each hierarchy level accounts for all classes of determinants whose number share the same scaling with system size. By surveying the dissociation of multiple molecular systems, we found tha… Show more
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