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

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.

Keywords:

• electronic structure
• strong electronic correlations

Acknowledgments

This work was supported by the Russian Foundation for Basic Research (Projects No. 10-02-00046-a, No. 10-02-96011-r_ural_a, No. 12-02-31207-mol_a, and No. 12-02-91371-CT_a), the fund of the President of the Russian Federation for the support of scientific schools NSH-6172.2012.2, the Program of the Russian Academy of Science Presidium “Quantum microphysics of condensed matter”, and the grant of the Ministry of education and science of Russia No. 12.740.11.0026. S.L.S. is grateful to the Dynasty Foundation.