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@ARTICLE{Liebsch:22344,
      author       = {Liebsch, A. and Ishida, H.},
      title        = {{T}emperature and bath size in exact diagonalization
                      dynamical mean field theory},
      journal      = {Journal of physics / Condensed matter},
      volume       = {24},
      issn         = {0953-8984},
      address      = {Bristol},
      publisher    = {IOP Publ.},
      reportid     = {PreJuSER-22344},
      pages        = {053201},
      year         = {2012},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {Dynamical mean field theory (DMFT), combined with
                      finite-temperature exact diagonalization, is one of the
                      methods used to describe electronic properties of strongly
                      correlated materials. Because of the rapid growth of the
                      Hilbert space, the size of the finite bath used to represent
                      the infinite lattice is severely limited. In view of the
                      increasing interest in the effect of multi-orbital and
                      multi-site Coulomb correlations in transition metal oxides,
                      high-T(c) cuprates, iron-based pnictides, organic crystals,
                      etc, it is appropriate to explore the range of temperatures
                      and bath sizes in which exact diagonalization provides
                      accurate results for various system properties. On the one
                      hand, the bath must be large enough to achieve a
                      sufficiently dense level spacing, so that useful spectral
                      information can be derived, especially close to the Fermi
                      level. On the other hand, for an adequate projection of the
                      lattice Green's function onto a finite bath, the choice of
                      the temperature is crucial. The role of these two key
                      ingredients in exact diagonalization DMFT is discussed for a
                      wide variety of systems in order to establish the domain of
                      applicability of this approach. Three criteria are used to
                      illustrate the accuracy of the results: (i) the convergence
                      of the self-energy with the bath size, (ii) the quality of
                      the discretization of the bath Green's function, and (iii)
                      comparisons with complementary results obtained via
                      continuous-time quantum Monte Carlo DMFT. The materials
                      comprise a variety of three-orbital and five-orbital
                      systems, as well as single-band Hubbard models for
                      two-dimensional triangular, square and honeycomb lattices,
                      where non-local Coulomb correlations are important. The main
                      conclusion from these examples is that a larger number of
                      correlated orbitals or sites requires a smaller number of
                      bath levels. Down to temperatures of 5-10 meV (for typical
                      bandwidths W ≈ 2 eV) two bath levels per correlated
                      impurity orbital or site are usually adequate.},
      keywords     = {Algorithms / Calcium: chemistry / Chemistry, Physical:
                      methods / Cobalt: chemistry / Models, Statistical / Monte
                      Carlo Method / Oxygen: chemistry / Reproducibility of
                      Results / Rubidium: chemistry / Sodium: chemistry / Software
                      / Temperature / Vanadium: chemistry / Rubidium (NLM
                      Chemicals) / Sodium (NLM Chemicals) / Cobalt (NLM Chemicals)
                      / Vanadium (NLM Chemicals) / Calcium (NLM Chemicals) /
                      Oxygen (NLM Chemicals) / J (WoSType)},
      cin          = {IAS-1 / PGI-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:22156113},
      UT           = {WOS:000299326500007},
      doi          = {10.1088/0953-8984/24/5/053201},
      url          = {https://juser.fz-juelich.de/record/22344},
}