Low-energy effective Hamiltonians for correlated electron systems beyond density functional theory

Motoaki Hirayama, Takashi Miyake, Masatoshi Imada, Silke Biermann

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

We propose a refined scheme of deriving an effective low-energy Hamiltonian for materials with strong electronic Coulomb correlations beyond density functional theory (DFT). By tracing out the electronic states away from the target degrees of freedom in a controlled way by a perturbative scheme, we construct an effective Hamiltonian for a restricted low-energy target space incorporating the effects of high-energy degrees of freedom in an effective manner. The resulting effective Hamiltonian can afterwards be solved by accurate many-body solvers. We improve this "multiscale ab initio scheme for correlated electrons" (MACE) primarily in two directions by elaborating and combining two frameworks developed by Hirayama et al. [M. Hirayama, T. Miyake, and M. Imada, Phys. Rev. B 87, 195144 (2013)PRBMDO1098-012110.1103/PhysRevB.87.195144] and Casula et al. [M. Casula, P. Werner, L. Vaugier, F. Aryasetiawan, T. Miyake, A. J. Millis, and S. Biermann, Phys. Rev. Lett. 109, 126408 (2012)PRLTAO0031-900710.1103/PhysRevLett.109.126408]: (1) Double counting of electronic correlations between the DFT and the low-energy solver is avoided by using the constrained GW scheme; and (2) the frequency dependent interactions emerging from the partial trace summation are successfully separated into a nonlocal part that is treated following ideas by Hirayama et al. and a local part treated nonperturbatively in the spirit of Casula et al. and are incorporated into the renormalization of the low-energy dispersion. The scheme is favorably tested on the example of SrVO3.

Original languageEnglish
Article number075102
JournalPhysical Review B
Volume96
Issue number7
DOIs
Publication statusPublished - 2017 Aug 1
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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