Frank Lechermann

Dynamical mean-field theory using Wannier functions: A flexible route to electronic structure calculations of strongly correlated materials

A versatile method for combining density functional theory in the local density approximation with dynamical mean-field theory (DMFT) is presented. Starting from a general basis-independent formulation, we use Wannier functions as an interface between the two theories. These functions are used for the physical purpose of identifying the correlated orbitals in a specific material, and also for the more technical purpose of interfacing DMFT with different kinds of band-structure methods (with three different techniques being used in the present work). We explore and compare two distinct Wannier schemes, namely the maximally localized Wannier function and the

Detecting excitation and magnetization of individual dopants in a semiconductor

N\text{th}

Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals

order muffin-tin-orbital methods. Two correlated materials with different degrees of structural and electronic complexity,

Orthogonal polynomial representation of imaginary-time Green's functions

\mathrm{Sr}\mathrm{V}{\mathrm{O}}_{3}

Nature of the Mott transition in Ca2RuO4.

and

Rotationally invariant slave-boson formalism and momentum dependence of the quasiparticle weight

\mathrm{Ba}\mathrm{V}{\mathrm{S}}_{3}

Importance of interorbital charge transfers for the metal-to-insulator transition of BaVS3.

, are investigated as case studies.

Approaching finite-temperature phase diagrams of strongly correlated materials: A case study for V2O3

\mathrm{Sr}\mathrm{V}{\mathrm{O}}_{3}

General DFT + + method implemented with projector augmented waves: electronic structure of SrVO3 and the Mott transition in Ca2 − xSrxRuO4

belongs to the canonical class of correlated transition-metal oxides, and is chosen here as a test case in view of its simple structure and physical properties. In contrast, the sulfide

Theoretical prediction of a strongly correlated Dirac metal

\mathrm{Ba}\mathrm{V}{\mathrm{S}}_{3}