Computation of electronic structure and magnetic properties of strongly correlated materials with LDA+DMFT method

S. L. Skornyakov, V. I. Anisimov

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

In this review, we describe general ideas of the LDA+DMFT method which merges dynamical mean-field theory (DMFT) and density functional theory (in particular the local density approximation (LDA)). Nowadays, the LDA+DMFT computational scheme is the most powerful numerical tool for studying physical properties of real materials and chemical compounds. It incorporates the advantage of DMFT to treat the full range of local dynamical Coulomb correlations and the ability of band methods to describe material-specific band dispersion caused by the lattice periodicity. We briefly discuss underlying physical ideas of LDA+DMFT and its mathematical implementation. Then different algorithms applied to solution of the DMFT impurity problem are briefly described. We then give examples of successful applications of the LDA+DMFT method to study spectral and magnetic properties of recently synthesized compounds like pnictide superconductors as well as classic charge-transfer systems NiO and MnO.

Original languageEnglish
Pages (from-to)1244-1259
Number of pages16
JournalPhilosophical Magazine
Volume95
Issue number12
DOIs
Publication statusPublished - 23 Apr 2015
Externally publishedYes

Keywords

  • electronic structure
  • strong electronic correlations

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