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An efficient method for strongly correlated electrons in one dimension.

Ion Mitxelena1, Mario Piris1,2

  • 1Kimika Fakultatea, Euskal Herriko Unibertsitatea (UPV/EHU) and Donostia International Physics Center (DIPC), P.K. 1072, 20080 Donostia, Euskadi, Spain.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|January 18, 2020
PubMed
Summary

The Piris NOF 7 functional accurately describes electron correlation in 1D systems, including Hydrogen chains and the Hubbard model. This natural orbital functional method shows high accuracy for strongly correlated electrons, even in large systems.

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Area of Science:

  • Quantum Chemistry
  • Condensed Matter Physics

Background:

  • Strongly correlated electrons present significant challenges in electronic structure calculations.
  • One-particle reduced density matrix functional theory offers an alternative to traditional wavefunction methods.
  • Natural orbital functional (NOF) methods aim to directly approximate the density matrix.

Purpose of the Study:

  • To assess the performance of the Piris NOF 7 (PNOF7) functional for strongly correlated one-dimensional (1D) systems.
  • To investigate the ability of PNOF7 to capture non-dynamic correlation effects.
  • To evaluate PNOF7 accuracy across various electron fillings and system sizes.

Main Methods:

  • Application of the Piris NOF 7 (PNOF7) functional.
  • Study of one-dimensional (1D) Hydrogen (H) chains.
  • Investigation of the 1D Hubbard model with periodic boundary conditions.
  • Comparison with quasi-exact results and density-matrix renormalization group (DMRG) data.

Main Results:

  • PNOF7 accurately describes non-dynamic correlation in 1D systems.
  • High accuracy was observed for the 1D Hubbard model across different correlation regimes and fillings.
  • PNOF7 maintains accuracy for large systems up to 122 electrons.
  • Accurate description of dissociation processes in H chains, highlighting long-range interaction effects.

Conclusions:

  • PNOF7 is a reliable tool for studying strongly correlated electrons in 1D systems.
  • The functional demonstrates robust performance for both Hubbard and Hydrogen chain models.
  • PNOF7 offers a promising avenue for electronic structure calculations involving strong correlation.