Accurate Formula for the Macroscopic Polarization of Strongly Correlated Materials

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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 languageAmerican English
Pages (from-to)7045-7051
Number of pages7
JournalJournal of Physical Chemistry Letters
Issue number24
StatePublished - 20 Dec 2018

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Physical and Theoretical Chemistry


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