In this work, we inquire into the origins of the electron localisation as obtained from the information content of the same-spin pair density, γσ, σ(r2∣r1). To this end, we consider systems of non-interacting and interacting identical Fermions contained in two simple 1D potential models: (1) an infinite potential well and (2) the Kronig–Penney periodic potential. The interparticle interaction is considered through the Hartree–Fock approximation as well as the configuration interaction expansion. Morover, the electron localisation is described through the Kullback–Leibler divergence between γσ, σ(r2∣r1) and its associated marginal probability. The results show that, as long as the adopted method properly includes the Pauli principle, the electronic localisation depends only modestly on the interparticle interaction. In view of the latter, one may conclude that the Pauli principle is the main responsible for the electron localisation.
Áreas temáticas de ASJC Scopus
- Biología molecular
- Física de la materia condensada
- Química física y teórica