Related papers: Self-consistency over the charge-density in dynami…
Full charge self-consistence (CSC) over the electron density has been implemented into the local density approximation plus dynamical mean-field theory (LDA+DMFT) scheme based on a full-potential linear muffin-tin orbital method (FP-LMTO).…
We present a new charge self-consistent scheme combining Density Functional and Dynamical Mean Field Theory, which uses Green's function of multiple scattering-type. In this implementation the many-body effects are incorporated into the…
We present a new method to compute the electronic structure of correlated materials combining the hybrid functional method with the dynamical mean-field theory. As a test example of the method we study cerium sesquioxide, a strongly…
We introduce a computational scheme for calculating the electronic structure of random alloys that includes electronic correlations within the framework of the combined density functional and dynamical mean-field theory. By making use of…
We review recent results on the properties of materials with correlated electrons obtained within the LDA+DMFT approach, a combination of a conventional band structure approach based on the local density approximation (LDA) and the…
We present an efficient and accurate method for calculating electronic structure and related properties of random alloys with a proper treatment of local environment effects. The method is a generalization of the locally self-consistent…
We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…
We implemented the charge self-consistent combination of Density Functional Theory and Dynamical Mean Field Theory (DMFT) in two full-potential methods, the Augmented Plane Wave and the Linear Muffin-Tin Orbital methods. We categorize the…
Dynamical mean-field theory (DMFT) is a non-perturbative technique for the investigation of correlated electron systems. Its combination with the local density approximation (LDA) has recently led to a material-specific computational scheme…
A self-consistent, mean-field model of charge-carrier injection and unipolar transport in an organic semiconductor diode is developed utilizing the effective transport energy concept and taking into account a realistic density-of-states…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…
We review two analytical approaches in Dynamical Mean-Field Theory (DMFT) based on a perturbation theory expansion over the electron hopping to and from the self consistent environment. In the first approach the effective single impurity…
The temperature dependence of the transport properties of the metallic phase of a frustrated Hubbard model on the hypercubic lattice at half-filling are calculated. Dynamical mean-field theory, which maps the Hubbard model onto a single…
We present a construction of a mean-field theory for thermodynamic and spectral properties of correlated electrons reliable in the strong-coupling limit. We introduce an effective interaction determined self-consistently from the reduced…
A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…
We present an accurate implementation of total energy calculations into the local density approximation plus dynamical mean-field theory (LDA+DMFT) method. The electronic structure problem is solved through the full potential linear…
The correlation-driven transition from a paramagnetic metal to a paramagnetic Mott-Hubbard insulator is studied within the half-filled Hubbard model for a thin-film geometry. We consider simple-cubic films with different low-index surfaces…
The technological performances of metallic compounds are largely influenced by atomic ordering. Although there is a general consensus that successful theories of metallic systems should account for the quantum nature of the electronic glue,…
We review the dynamical mean-field theory of strongly correlated fermion systems which is based on a mapping of lattice models onto quantum impurity models subject to a self-consistency condition. This mapping is exact in the limit of large…