相关论文: Dynamical Mean-Field Theory for Molecular Electron…
The dielectric response and structural properties of finite-temperature electron liquids are central to accurately describing the physical behavior of electronic systems. This study presents a robust analytical model for the static…
The electronic structures of zig-zag and arm-chair single-walled carbon nanotubes interacting with a transitional-metal atomic nanowire of Ni have been determined. The Ni nanowire creates a large electron density of states (DOS)at the Fermi…
Ab initio calculation of the electronic properties of materials is a major challenge for solid state theory. Whereas the experience of forty years has proven density functional theory (DFT) in a suitable, e.g. local approximation (LDA) to…
We investigate the properties of BaNi$_2$As$_2$ using first principles calculations. The band structure has a similar shape to that of the BaFe$_2$As$_2$, and in particular shows a pseudogap between a manifold of six heavy $d$ electron…
The transport properties of interacting electrons for which the spin degree of freedom is taken into account are numerically studied for small two dimensional diffusive clusters. On-site electron-electron interactions tend to delocalize the…
In this paper, we investigate how nonlocal correlations affect, selectively, the physics of correlated electrons over different energy scales, from the Fermi level to the band-edges. This goal is achieved by applying a diagrammatic…
We study the variation of electron transmission through Au-S-benzene-S-Au junctions and related systems as a function of the structure of the Au:S contacts. For junctions with semi-infinite flat Au(111) electrodes, the highly coordinated…
Steady-state density functional theory, called i-DFT, is employed to compute spectral and transmission properties of general interacting nanoscale regions coupled to electronic reservoirs. Exchange-correlation functionals are constructed…
We offer a metal model suitable for the description of fast electrophysical processes in conductors under influence of powerful electronic and laser radiation of femto- and picosecond duration, and also high-voltage electromagnetic pulses…
We propose an efficient scheme, which combines density functional theory (DFT) with deep potentials (DP), to systematically study the convergence issues of the computed electronic thermal conductivity of warm dense Al (2.7 g/cm$^3$,…
Iron-based superconductors offer an ideal platform for studying topological superconductivity and Majorana fermions. In this paper, we carry out a comprehensive study of the band topology and topological surface states of a number of…
We apply dynamical mean field theory to study a prototypical model that describes charge ordering in the presence of both electron-lattice interactions and intersite electrostatic repulsion between electrons. We calculate the optical and…
The linear transport properties of a model molecular transistor with electron-electron and electron-phonon interactions were investigated analytically and numerically. The model takes into account phonon modulation of the electronic energy…
New observable integer-valued numbers of the topological origin were revealed by the present authors studying the conductivity theory of single crystal 3D normal metals in the reasonably strong magnetic field ($B \leq 10^{3} Tl$). Our…
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…
A versatile method for combining density functional theory (DFT) in the local density approximation (LDA) with dynamical mean-field theory (DMFT) is presented. Starting from a general basis-independent formulation, we use Wannier functions…
Thermal and charge transport in the diffusive normal metal(DN) / insulator / $s$-, $d$- and p-wave superconductor junctions are studied for various situations, where we have used the Usadel equation with Nazarov's generalized boundary…
So far transport properties of nanoscale contacts have been mostly studied within the static scattering approach. The electron dynamics and the transient behavior of current flow, however, remain poorly understood. We present a numerical…
Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functional-theory (DFT) based EPC calculations are used widely, their…
Adsorbed transition metal atoms can have partially filled $d$- or $f$-shells due to strong on-site Coulomb interaction. Capturing all effects originating from electron correlation in such strongly correlated systems is a challenge for…