A simple position operator for periodic systems
Abstract
We present a position operator that is compatible with periodic boundary conditions (PBC). It is a one-body operator that can be applied in calculations of correlated materials by simply replacing the traditional position vector by the new definition. We show that it satisfies important fundamental as well as practical constraints. To illustrate the usefulness of the PBC position operator we apply it to the localization tensor, a key quantity that is able to differentiate metallic from insulating states. In particular, we show that the localization tensor given in terms of the PBC position operator yields the correct expression in the thermodynamic limit. Moreover, we show that it correctly distinguishes between finite precursors of metals and insulators.
Cite
@article{arxiv.1811.05190,
title = {A simple position operator for periodic systems},
author = {Emilia Aragao Valença and Diego Moreno and Stefano Battaglia and Gian Luigi Bendazzoli and Stefano Evangelisti and Thierry Leininger and Nicolas Suaud and J. A. Berger},
journal= {arXiv preprint arXiv:1811.05190},
year = {2019}
}
Comments
5 pages, 1 figure