Abstract
This chapter gives an introduction to the theoretical description of strongly correlated materials from first principles. Recent progress in the numerical solution of effective quantum impurity problems within continuous-time Quantum Monte Carlo schemes has opened the way to efficient dynamical mean field theory-based simulations of finite-temperature properties of correlated solids. Here, we review the combinations of dynamical mean-field theory (DMFT) with density functional theory (DFT) or first-order many-body perturbation theory (the so-called “GW approximation”) from a general functional formulation point of view, putting them into perspective with dual fermion and boson approaches. The goal of these theoretical constructions is to retain the many-body aspects of local atomic physics within the extended solid. We will describe the current state-of-the-art and future challenges.
| Original language | English |
|---|---|
| Title of host publication | Handbook of Solid State Chemistry |
| Publisher | wiley |
| Pages | 119-158 |
| Number of pages | 40 |
| ISBN (Electronic) | 9783527691036 |
| ISBN (Print) | 9783527325870 |
| DOIs | |
| Publication status | Published - 1 Jan 2017 |
Keywords
- Coulomb interactions
- GW calculations
- LDA scheme
- correlated electronic structure theory
- dynamical mean-field theory
- dynamical screening
- electronic correlations
- electronic hybridization
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