相关论文: Dynamical Mean-Field Theory for Molecular Electron…

Improving the accuracy and thus broadening the applicability of electronic density functional theory (DFT) is crucial to many research areas, from material science, to theoretical chemistry, biophysics and biochemistry. In the last three…

Electrical contacts between nano-engineered systems are expected to constitute the basic building blocks of future nano-scale electronics. However, the accurate characterization and understanding of electrical contacts at the nano-scale is…

In this work, a new theoretical approach to study the non-equilibrium transport properties of nanoscale systems coupled to metallic electrodes with strong electron-phonon interactions is presented. The proposed approach consists in a…

Direct-current resistivity is a key probe for the physical properties of materials. In metals, Fermi-liquid (FL) theory serves as the basis for understanding transport. A $T^2$ behavior of the resistivity is often taken as a signature of FL…

We compute electrical and thermal conductivities of hydrogen plasmas in the non-degenerate regime using Kohn-Sham Density Functional Theory (DFT) and an application of the Kubo-Greenwood response formula, and demonstrate that for thermal…

Nanoscale optoelectronics and molecular-electronics systems operate with current injection and nonequilibrium tunneling, phenomena that challenge consistent descriptions of the steady-state transport. The current affects the…

Using dynamical mean-field theory (DMFT) we study a simplified model for heterostructures involving superconductors. The system is driven out-of-equilibrium by a voltage bias, imposed as an imbalance of chemical potential at the interface.…

We analyze the density functional theory (DFT) description of weak interactions by employing diffusion and reptation quantum Monte Carlo (QMC) calculations, for a set of benzene-molecule complexes. While the binding energies depend…

We discuss a general approach to a realistic theory of the electronic structure in materials containing correlated d- or f- electrons. The main feature of this approach is the taking into account the energy dependence of the electron…

Thermodynamic and transport properties of mesoscopic conductors are strongly influenced by the proximity of a superconductor: An interplay between the large scale quantum coherent wave functions in the normal mesoscopic and the…

Magnetic Compton profiles (MCPs) of Ni and Fe along [111] direction have been calculated using a combined Density Functional and many-body theory approach. At the level of the local spin density approximation the theoretical MCPs does not…

We present an alternative to the Kohn-Sham formulation of density functional theory for the ground-state properties of strongly interacting electronic systems. The idea is to start from the limit of zero kinetic energy and systematically…

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…

I present a theory of electron dynamics in semiconductors with slowly varying composition. I show that the frequency-dependent conductivity, required for the description of transport and optical properties, can be obtained from a knowledge…

Theory of superconductivity in two-band non-adiabatic systems with strong electron correlations in the linear approximation over non-adiabaticity is built in the article. Having assumed weak electron-phonon interaction analytical…

In this article we present a novel semi-analytical approach to calculate first-order electron-vibration coupling constants within the framework of density functional theory. It combines analytical expressions for the first-order derivative…

Dynamical Mean Field Theory (DMFT) is a successful method to compute the electronic structure of strongly correlated materials, especially when it is combined with density functional theory (DFT). Here, we present an open-source…

Three-dimensional (3D) metals/semimetals under magnetic field have an instability toward a density wave (DW) ordering which breaks a translational symmetry along the field direction. Effective boson models for the DW phases take forms of XY…

Quasicrystals are assumed to be electronically stabilized by a Hume-Rothery type mechanism. This explains most of the peculiar properties of quasicrystals. The stabilization is investigated by electronic transport properties, as they depend…

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…