Accurate Formula for the Macroscopic Polarization of Strongly Correlated Materials.
Ryan RequistE K U GrossPublished in: The journal of physical chemistry letters (2018)
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.