M. Posternak

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

Maximally localized Wannier functions in antiferromagnetic MnO within the FLAPW formalism

N\text{th}

Towards a quantum theory of polarization in ferroelectrics: The case of KNbO3.

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

Role of covalent bonding in the polarization of perovskite oxides: The case of KNbO3.

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

Bulk and surface electronic structure of hexagonal boron nitride

and

POLARIZATION AND DYNAMICAL CHARGE OF ZNO WITHIN DIFFERENT ONE-PARTICLE SCHEMES

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Prediction of electronic surface states in layered materials: graphite

, are investigated as case studies.

Hartree-Fock LAPW approach to the electronic properties of periodic systems.

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

Band-Structure Picture for MnO Reexplored: A Model GW Calculation

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

Dissociation of Water on Anatase TiO2 Nanoparticles: the Role of Undercoordinated Ti Atoms at Edges

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