Related papers: Dynamical mean-field approach to materials with st…

We give a detailed description of a recently proposed first principles approach to the electronic structure of strongly correlated materials. The method combines the GW approximation with dynamical mean field theory. It is designed to…

The realistic description of correlated electron systems has taken an important step forward a few years ago as the combination of density functional methods and the dynamical mean-field theory was conceived. This framework allows access to…

The correlated Kondo insulator state of the plutonium monochalcogenides is investigated using the dynamical mean field theory (DMFT) and the local density approximation +U (LDA+U). The DMFT-dynamical fluctuations lead to a correlated…

We present an embedding approach based on localized basis functions which permits an efficient application of the dynamical mean field theory (DMFT) to inhomogeneous correlated materials, such as semi-infinite surfaces and heterostructures.…

We introduce in detail our newly developed \textit{ab initio} LDA+Gutzwiller method, in which the Gutzwiller variational approach is naturally incorporated with the density functional theory (DFT) through the "Gutzwiller density functional…

In this thesis we study the strongly-correlated-electron physics of the longstanding H-Tc-superconductivity problem using a non-perturbative method, the Dynamical Mean Field Theory (DMFT), capable to go beyond standard perturbation-theory…

The electronic structure and magnetic properties of a single Fe adatom on a CuN surface have been studied using density functional theory in the local spin density approximation (LSDA), the LSDA+U approach and the local density…

We present a computational study of $L$-edge resonant inelastic x-ray scattering (RIXS) in correlated 3$d$ transition-metal oxides using an $ab$ $initio$ method based on local density approximation + dynamical mean-field theory (DMFT). The…

For technical applications thermoelectric materials with a high figure of merit are desirable, and strongly correlated electron systems are very promising in this respect. Since effects of bandstructure_and_ electronic correlations play an…

The combination of density functional theory with dynamical mean-field theory (DFT+DMFT) has become a powerful first-principles approach to tackle strongly correlated materials in condensed matter physics. The wide use of this approach…

Here we present a study of the entanglement in the electronic structure of the late transition metal monoxides - MnO, FeO, CoO, and NiO - obtained by means of density-functional theory in the local density approximation combined with…

While methods based on density-functional perturbation theory have dramatically improved our understanding of electron-phonon contributions to transport in materials, methods for accurately capturing electron-electron scattering relevant to…

We present improvements of a recently introduced numerical method [Arrigoni etal, Phys. Rev. Lett. 110, 086403 (2013)] to compute steady state properties of strongly correlated electronic systems out of equilibrium. The method can be…

We present the first dynamical implementation of the combined GW and dynamical mean field scheme ("GW+DMFT") for first principles calculations of the electronic properties of correlated materials. The application to the ternary transition…

Strong electronic correlations pose one of the biggest challenges to solid state theory. We review recently developed methods that address this problem by starting with the local, eminently important correlations of dynamical mean field…

We present a computational approach for electronically correlated metallic surfaces and interfaces, which combines Density Functional and Dynamical Mean Field Theory using a multi-orbital perturbative solver for the many-body problem. Our…

The electronic spectrum, energy gap and local magnetic moment of paramagnetic NiO are computed by using the local density approximation plus dynamical mean-field theory (LDA+DMFT). To this end the noninteracting Hamiltonian obtained within…

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).…

Transition metal oxide heterostructures often, but by far not always, exhibit strong electronic correlations. State-of-the-art calculations account for these by dynamical mean field theory (DMFT). We discuss the physical situations in which…

In this study, we introduce a novel implementation of density functional theory integrated with single-site dynamical mean-field theory to investigate the complex properties of strongly correlated materials. This comprehensive…