Accurate Formula for the Macroscopic Polarization of Strongly Correlated Materials

J Phys Chem Lett. 2018 Dec 20;9(24):7045-7051. doi: 10.1021/acs.jpclett.8b03028. Epub 2018 Dec 5.

Abstract

The many-body Berry phase formula for macroscopic polarization is approximated by a sum of natural orbital geometric phases with fractional occupation numbers accounting for the dominant correlation effects. This formula accurately reproduces the exact polarization in the Rice-Mele-Hubbard model across the band insulator-Mott insulator transition. A similar formula based on a reduced Berry curvature accurately predicts the interaction-induced quenching of Thouless topological charge pumping.