Laboratoire de Physique Théorique
Toulouse - UMR 5152

We propose a simple and efficient approach to study Wigner localization in one-dimensional systems using ab initio theory. In particular, we propose a suitable basis for the study of localization which consists of equally spaced overlapping gaussians. We illustrate our approach with full-configuration interaction which yields exact results for a given basis set. With our approach, we were able to study up to 8 electrons with full-configuration interaction. Finally, we propose the total-position spread tensor and the total electron entropy as convenient quantities to obtain signatures of Wigner localization.

Reference : A. Diaz-Marquez, S. Battaglia, G.L. Bendazzoli, S. Evangelisti, T. Leinininger, and J.A. Berger, J. Chem. Phys. 148, 124103 (2018).