Generalization of seniority and ionicity

Patrick Cassam-Chenaï (1)

1 LJAD - Laboratoire Jean Alexandre Dieudonné

We present generalized versions of the concepts of seniority number and ionicity. These generalized numbers count respectively the partially occupied and fully occupied shells for any partition of the orbital space into shells. The generalized seniority numbers (GSNs) afford to establish refined hierarchies of configuration interaction (CI) spaces within those of fixed ordinary seniority.

Mots clés: Hierarchy of configuration interaction spaces; Seniority number

Domaines: Physique mathématique [math-ph]; Physique Quantique [quant-ph]; Chimie théorique et/ou physique

Patrick Cassam-Chenaï. Generalization of seniority and ionicity. CECAM Workshop on ab initio Valence Bond and Non-Orthogonal CI approaches, Mar 2017, Paris, France. ⟨hal-01906893⟩