Accurate Formula for the Macroscopic Polarization of Strongly Correlated Materials

Ryan Requist; E. K.U. Gross

doi:https://doi.org/10.1021/acs.jpclett.8b03028

Accurate Formula for the Macroscopic Polarization of Strongly Correlated Materials

Ryan Requist, E. K.U. Gross

Institute of Chemistry

The Hebrew University of Jerusalem

Research output: Contribution to journal › Article › peer-review

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.

Original language	American English
Pages (from-to)	7045-7051
Number of pages	7
Journal	Journal of Physical Chemistry Letters
Volume	9
Issue number	24
DOIs	https://doi.org/10.1021/acs.jpclett.8b03028
State	Published - 20 Dec 2018

All Science Journal Classification (ASJC) codes

Materials Science(all)
Physical and Theoretical Chemistry

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https://doi.org/10.1021/acs.jpclett.8b03028

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title = "Accurate Formula for the Macroscopic Polarization of Strongly Correlated Materials",

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.",

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Accurate Formula for the Macroscopic Polarization of Strongly Correlated Materials

Abstract

All Science Journal Classification (ASJC) codes

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