Performance of a gauge-invariant method on calculated dynamic polarizabilities

Michel Rérat (1) , M. Mérawa (2) , Claude Pouchan (1)

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux
2 UPPA - Université de Pau et des Pays de l'Adour

In the calculation of the dynamic polarizability including electronic correlation and ensuring gauge invariance, contributions of spectroscopic states and quasispectral series are analyzed. An improvement of our original electric-field variant ket approach is proposed and illustrated by application to H and LiH systems.

Domaines: Chimie théorique et/ou physique

Michel Rérat, M. Mérawa, Claude Pouchan. Performance of a gauge-invariant method on calculated dynamic polarizabilities. Physical Review A, 1992, 45 (9), pp.6263-6267. ⟨10.1103/PhysRevA.45.6263⟩. ⟨hal-01598788⟩