An efficient method for strongly correlated electrons in two-dimensions

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  • Additional Information
    • Publication Date:
      2019
    • Collection:
      Condensed Matter
      Physics (Other)
    • Abstract:
      This work deals with the problem of strongly correlated electrons in two-dimensions (2D). We give a reduced density matrix (RDM) based tool through which the ground-state energy is given as a functional of the natural orbitals and their occupation numbers. Specifically, the Piris Natural Orbital Functional 7 (PNOF7) is used for studying the 2D Hubbard model and hydrogen square lattices. The singlet ground-state is studied, as well as the doublet mixed quantum state obtained by extracting an electron from the system. Our method satisfies two-index necessary N-representability conditions of the two-particle RDM (2RDM) and guarantees the conservation of the total spin. We show the ability of PNOF7 to describe strong correlation effects in these 2D systems by comparing our results with exact diagonalization, density matrix renormalization group (DMRG), and auxiliary-field quantum Monte Carlo calculations. PNOF7 overcomes variational 2RDM methods with two- and three-index positivity N-representability conditions, reducing computational cost to mean-field scaling. Consistent results are obtained for small and large systems up to 144 electrons, weak and strong correlation regimes, and many filling situations. Unlike other methods, there is no dependence on dimensionality in the results obtained with PNOF7, and no particular difficulties have been observed to converge PNOF7 away from half-filling. Smooth double occupancy of sites is obtained regardless of the filling. Symmetric dissociation of 2D hydrogen lattices shows that long-range nondynamic correlation drammatically affects electron detachment energies. PNOF7 compares well with DMRG along the dissociation curve.
      Comment: 8 pages, 6 figures, 4 Tables
    • Accession Number:
      10.1063/1.5140985
    • Accession Number:
      edsarx.1911.10157
  • Citations
    • ABNT:
      MITXELENA, I.; PIRIS, M. An efficient method for strongly correlated electrons in two-dimensions. [s. l.], 2019. DOI 10.1063/1.5140985. Disponível em: http://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=edsarx&AN=edsarx.1911.10157&custid=s6224580. Acesso em: 30 mar. 2020.
    • AMA:
      Mitxelena I, Piris M. An efficient method for strongly correlated electrons in two-dimensions. 2019. doi:10.1063/1.5140985.
    • APA:
      Mitxelena, I., & Piris, M. (2019). An efficient method for strongly correlated electrons in two-dimensions. https://doi.org/10.1063/1.5140985
    • Chicago/Turabian: Author-Date:
      Mitxelena, Ion, and Mario Piris. 2019. “An Efficient Method for Strongly Correlated Electrons in Two-Dimensions.” doi:10.1063/1.5140985.
    • Harvard:
      Mitxelena, I. and Piris, M. (2019) ‘An efficient method for strongly correlated electrons in two-dimensions’. doi: 10.1063/1.5140985.
    • Harvard: Australian:
      Mitxelena, I & Piris, M 2019, ‘An efficient method for strongly correlated electrons in two-dimensions’, viewed 30 March 2020, .
    • MLA:
      Mitxelena, Ion, and Mario Piris. An Efficient Method for Strongly Correlated Electrons in Two-Dimensions. 2019. EBSCOhost, doi:10.1063/1.5140985.
    • Chicago/Turabian: Humanities:
      Mitxelena, Ion, and Mario Piris. “An Efficient Method for Strongly Correlated Electrons in Two-Dimensions,” 2019. doi:10.1063/1.5140985.
    • Vancouver/ICMJE:
      Mitxelena I, Piris M. An efficient method for strongly correlated electrons in two-dimensions. 2019 [cited 2020 Mar 30]; Available from: http://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=edsarx&AN=edsarx.1911.10157&custid=s6224580