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

K. Held, I. A. Nekrasov, N. Blümer, V. I. Anisimov, D. Vollhardt

Research output: Contribution to journalArticlepeer-review

79 Citations (Scopus)

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 La1-xSrxTiO3, 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.

Original languageEnglish
Pages (from-to)2611-2625
Number of pages15
JournalInternational Journal of Modern Physics B
Volume15
Issue number19-20
DOIs
Publication statusPublished - 10 Aug 2001
Externally publishedYes

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