The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is able to treat both strongly correlated insulators and metals. Several interfaces between LDA and DMFT have been used, such as (N-th order) Linear Muffin Tin Orbitals or Maximally localized Wannier Functions. Such schemes are however either complex in use or additional simplifications are often performed (i.e., the atomic sphere approximation). We present an alternative implementation of LDA+DMFT, which keeps the precision of the Wannier implementation, but which is lighter. It relies on the projection of localized orbitals onto a restricted set of Kohn-Sham states to define the correlated subspace. The method is implemented within the Projector Augmented Wave (PAW) and within the Mixed Basis Pseudopotential (MBPP) frameworks. This opens the way to electronic structure calculations within LDA+DMFT for more complex structures with the precision of an all-electron method. We present an application to two correlated systems, namely SrVO3 and β-NiS (a charge-transfer material), including ligand states in the basis-set. The results are compared to calculations done with Maximally Localized Wannier functions, and the physical features appearing in the orbitally resolved spectral functions are discussed.

A versatile method for combining density functional theory in the local density approximation with dynamical mean-field theory ͑DMFT͒ 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 work͒. We explore and compare two distinct Wannier schemes, namely the maximally localized Wannier function and the Nth order muffin-tin-orbital methods. Two correlated materials with different degrees of structural and electronic complexity, SrVO 3 and BaVS 3 , are investigated as case studies. SrVO 3 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 BaVS 3 is known for its rich and complex physics, associated with strong correlation effects and low-dimensional characteristics. Insights into the physics associated with the metal-insulator transition of this compound are provided, particularly regarding correlationinduced modifications of its Fermi surface. Additionally, the necessary formalism for implementing selfconsistency over the electronic charge density in a Wannier basis is discussed.