The LDA+DMFT method is a very powerful tool for gaining insight into the physics of strongly correlated materials. It combines traditional ab-initio density-functional techniques with the dynamical mean-field theory. The core aspects of the method are (1) building material-specific Hubbard-like many-body models and (2) solving them in the dynamical mean-field approximation. Step (1) requires the construction of a localized one-electron basis, typically a set of Wannier functions. It also involves a number of approximations, such as the choice of the degrees of freedom for which many-body effects are explicitly taken into account, the scheme to account for screening effects, or the form of the double-counting correction. Step (2) requires the dynamical mean-field solution of multi-orbital generalized Hubbard models. Here central is the quantum-impurity solver, which is also the computationally most demanding part of the full LDA+DMFT approach. In this chapter I will introduce the core aspects of the LDA+DMFT method and present a prototypical application.
CITATION STYLE
Pavarini, E. (2014). Electronic Structure Calculations with LDA $$+$$ DMFT. In Mathematical Physics Studies (Vol. Part F1112, pp. 321–341). Springer. https://doi.org/10.1007/978-3-319-06379-9_18
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