Electronic Structure Calculations with LDA+DMFT
arXiv:1411.6906 · doi:10.1007/978-3-319-06379-9_18
Abstract
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 (i) building material-specific Hubbard-like many-body models and (ii) solving them in the dynamical mean-field approximation. Step (i) 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 (ii) 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.
21 pages, 7 figures. Chapter of "Many-Electron Approaches in Physics, Chemistry and Mathematics: A Multidisciplinary View", eds. V. Bach and L. Delle Site, Springer 2014
References in corpus (9)
- Continuous-time Monte Carlo methods for quantum impurity models
- Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals
- Electronic Structure Calculation by First Principles for Strongly Correlated Electron Systems
- Sum-rules and bath-parametrization for quantum cluster theories
- Orbital fluctuations in the different phases of LaVO3 and YVO3
- On the mechanism for orbital-ordering in KCuF3
- Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF3
- Importance of exchange-anisotropy and superexchange for the spin-state transitions in LnCoO3 (Ln=La,Y,RE) cobaltates
- Multiplet effects in orbital and spin ordering phenomena: A hybridization-expansion quantum impurity solver study
Cited by in corpus (6)
- LDA+DMFT approach to resonant inelastic x-ray scattering in correlated materials
- Continuum Charge Excitations in High-Valence Transition-Metal Oxides Revealed by Resonant Inelastic X-ray Scattering
- X-ray spectroscopy of rare-earth nickelate LuNiO: LDA+DMFT study
- Valence skipping, internal doping and site-selective Mott transition in PbCoO under pressure
- Disorder-induced excitation continuum in a spin-1/2 cobaltate on a triangular lattice
- Pressure-induced spin-state ordering in SrCoOF