Related papers: The LDA+DMFT route to identify good thermoelectric…
We carry out a first-principles atomistic study of the electronic mechanisms of ligand binding and discrimination in the myoglobin protein. Electronic correlation effects are taken into account using one of the most advanced methods…
The search for semiconductors with high thermoelectric figure of merit has been greatly aided by theoretical modeling of electron and phonon transport, both in bulk materials and in nanocomposites. Recent experiments have studied…
X-ray Thomson scattering (XRTS) constitutes an essential technique for diagnosing material properties under extreme conditions, such as high pressures and intense laser heating. Time-dependent density functional theory (TDDFT) is one of the…
The phase behavior and kinetic pathways of Li1+xV3O8 are investigated by means of density functional theory (DFT) and a cluster expansion (CE) methodology that approximates the system Hamiltonian in order to identify the lowest energy…
Topological materials attract a considerable research interest because of their characteristic band structure giving rise to various new phenomena in quantum physics. Beside this, they are tempting from a functional materials point of view:…
Dynamical correlations and non-local contributions beyond static mean-field theories are of fundamental importance for describing the electronic structure of correlated metals. Their effects are usually described with many-body approaches…
Materials engineering using atomistic modeling is an essential tool for the development of qubits and quantum sensors. Traditional density-functional theory (DFT) does however not adequately capture the complete physics involved, including…
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…
In recent years, a method for computing spin dynamics at infinite temperature (spinDMFT) was developed. It utilizes the ideas of dynamical mean-field theory for fermions: single-site approximation and a self-consistency condition to…
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…
The transport coefficients of disordered media are analyzed using direct numerical simulation and effective medium theory. The results indicate a range of materials parameters for which disorder leads to an enhanced power factor. This…
Thermal energy can be directly converted to electrical energy as a result of thermoelectric effects. Because this conversion realises clean energy technology, such as waste heat recovery and energy harvesting, substantial efforts have been…
I present a critical overview of so-called "{\it ab initio}" DFT (density fuctional theory) based calculation schemes for the description of the electronic structure, energy spectrum, and optical response for strongly correlated 3$d$…
Various methods going beyond density-functional theory (DFT), such as DFT+U, hybrid functionals, meta-GGAs, GW, and DFT-embedded dynamical mean field theory (eDMFT), have been developed to describe the electronic structure of correlated…
The thermoelectric effect is the generation of an electrical voltage from a temperature gradient in a solid material due to the diffusion of free charge carriers from hot to cold. Identifying materials with large thermoelectric response is…
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 properties of lithium metal are key parameters in the design of lithium ion and lithium metal batteries. They are difficult to probe experimentally due to the high reactivity and low melting point of lithium as well as the microscopic…
Theoretical analysis of the effect of thermoelectric phenomena on the relation of effective electrical and thermal conductivity in the macroscopically inhomogeneous media is carried out. Plane-layered structures, two-dimensional self-dual…
The importance of electronic correlation effects in the layered perovskite Sr$_2$RuO$_4$ is evidenced. To this end we use state-of-the-art LDA+DMFT (Local Density Approximation + Dynamical Mean-Field Theory) in the basis of Wannier…
Device figures of merit are commonly employed to assess bulk material properties for a particular device class, yet these properties ultimately originate in the linear and nonlinear susceptibilities of the material which are not independent…