Realistic modeling of strongly correlated electron systems: An introduction to the LDA+DMFT approach

Abstract

The LDA+DMFT approach merges conventional band structure theory in the local density approximation (LDA) with a state-of-the-art many-body technique, the dynamical mean-field theory (DMFT). This new computational scheme has recently become a powerful tool for ab initio investigations of real materials with strong electronic correlations. In this paper an introduction to the basic ideas and the set-up of the LDA+DMFT approach is given. Results for the photoemission spectra of the transition metal oxide La_{1-x}Sr_xTiO_3, obtained by solving the DMFT-equations by quantum Monte-Carlo (QMC) simulations, are presented and are found to be in very good agreement with experiment. The numerically exact DMFT(QMC) solution is compared with results obtained by two approximative solutions, i.e., the iterative perturbation theory and the non-crossing approximation.

15 pages, 3 figures, SCES-Y2K Conference Proceedings

References in corpus (5)

• Mott-Hubbard Metal-Insulator Transition in Paramagnetic V_2O_3: a LDA+DMFT(QMC) Study
• Spin Dynamics and Orbital State in LaTiO_3
• Photoemission Quasi-Particle Spectra of Sr${}_2$RuO${}_4$
• Calculation of photoemission spectra of the doped Mott insulator La_{1-x}Sr_xTiO_3 using LDA+DMFT(QMC)
• The Numerical Renormalization Group Method for correlated electrons

Cited by in corpus (44)

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• Pseudogaps in Strongly Correlated Metals: A generalized dynamical mean-field theory approach
• Momentum-resolved spectral functions of SrVO${}_3$ calculated by LDA+DMFT
• Construction and solution of a Wannier-functions based Hamiltonian in the pseudopotential plane-wave framework for strongly correlated materials
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• Solving Dynamical Mean-Field Theory at very low temperature using Lanczos Exact Diagonalization
• Nonquasiparticle states in half-metallic ferromagnet NiMnSb
• Thermal Transport for Many Body Tight-Binding Models
• A new hybrid LDA and Generalized Tight-Binding method for the electronic structure calculations of strongly correlated electron systems
• Orbital selective insulator-metal transition in V2O3 under external pressure
• Inequivalent routes across the Mott transition in V2O3 explored by X-ray absorption
• The effects of intrinsic local distortions vs. dynamic thermal motions on the stability and band gaps of cubic oxide and halide perovskites
• Evidence for strong electronic correlations in the spectra of Sr${}_2$RuO${}_4$
• Orbital state and magnetic properties of LiV_2 O_4
• High Energy Dynamics of the Single Impurity Anderson Model
• Lazy skip lists, a new algorithm for fast hybridization-expansion quantum Monte Carlo
• Quasi-particles and their absence in photoemission spectroscopy
• Consistent LDA'+DMFT -- an unambiguous way to avoid double counting problem: NiO test
• Infuence of correlation effects on the of magneto-optical properties of half-metallic ferromagnet NiMnSb
• Consistent LDA'+DMFT approach to electronic structure of transition metal oxides: charge transfer insulators and correlated metals
• Correlation effects on the electronic structure of TiOCl: a NMTO+DMFT study
• Conserving approximations in direct perturbation theory: new semianalytical impurity solvers and their application to general lattice problems
• Ground State Properties and Optical Conductivity of the Transition Metal Oxide $\mathrm{S}{\mathrm{r}}_2\mathrm{V}{\mathrm{O}}_4$
• Electronic structure of NaFeAs superconductor: LDA+DMFT calculations compared with ARPES experiment
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• Electronic structure of iron-based superconductors: from pnictides to chalcogenides and other similar systems
• Effective model for electronic properties of the quasi one-dimensional purple bronze Li0.9Mo6O17 based on ab-initio calculations
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• Orbital densities functional
• Charge gaps and quasiparticle bands of the ionic Hubbard model
• First-principles studies of spin-orbital physics in pyrochlore oxides
• Pseudogap behaviour in Bi2212: Results of Generalized DMFT Approach
• Cuprates, Manganites, and Cobaltites: Multielectron Approach to the Band Structure
• LDA'+DMFT Investigation of Electronic Structure of K{1-x}Fe{2-y}Se2 Superconductor
• Doping Dependence of Correlation Effects in K{1-x}Fe{2-y}Se2 Superconductor: LDA'+DMFT Investigation
• Construction of Localized Basis for Dynamical Mean Field Theory
• Phenomenological Modeling of Photoemission Spectra in Strongly Correlated Electron Systems
• Weakness of Correlation Effect Manifestation in BaNi${}_2$As${}_2$: ARPES and LDA+DMFT study