Related papers: On the Kubo-Greenwood Model for Electron Conductiv…
The calculation of dynamical properties for matter under extreme conditions is a challenging task. The popular Kubo-Greenwood model exploits elements from equilibrium density functional theory (DFT) that allow a detailed treatment of…
We study a tight binding model including both on site disorder and coupling of the electrons to randomly oriented magnetic moments. The transport properties are calculated via the Kubo-Greenwood scheme, using the exact eigenstates of the…
Using Kubo's linear response theory, we derive expressions for the frequency-dependent electrical conductivity (Kubo-Greenwood formula), thermopower, and thermal conductivity in a strongly correlated electron system. These are evaluated…
We discuss the foundations and extend the range of applicability of the widely used Kubo-Greenwood formula (KGF) for the electronic conductivity. The conductivity is derived from the current density, and only the probability amplitude…
Understanding DC electrical conductivity is crucial for the study of materials. Macroscopic DC conductivity can be calculated from first principles using the Kubo-Greenwood equation. The procedure involves finding the thermodynamic limit of…
This work is devoted to the \textit{ab initio} calculation of transport and optical properties of aluminum. The calculation is based on the quantum molecular dynamics simulation, density functional theory and the Kubo-Greenwood formula.…
We present a review of some results concerning electronic transport properties of quasicrystals. After a short introduction to the basic concepts of quasiperiodicity, we consider the experimental transport properties of electrical…
From the change in kinetic energy induced by an external field, we discuss the applicable conditions for the Mott-Davis and Moseley-Lukes form of the Kubo-Greenwood formula (KGF) for the electrical conductivity which has been implemented in…
Based on density functional theory (DFT), we have developed algorithms and a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We…
A new formulation of the Kubo-Greenwood conductivity for average atom models is given. The new formulation improves upon previous by explicitly including the ionic-structure factor. Calculations based on this new expression lead to much…
The theory of transport phenomena in multicomponent electrolyte solutions is presented here through the integration of continuum mechanics, electromagnetism, and non-equilibrium thermodynamics. The governing equations of irreversible…
The density linear response function for an inhomogeneous system of electrons in equilibrium with an array of fixed ions is considered. Two routes to its evaluation for extreme conditions (e.g., warm dense matter) are considered. The first…
The electronic thermal conductivity of iron at Earth's core conditions is an extremely important physical property in geophysics field. However, the exact value of electronic thermal conductivity of iron under extreme pressure and…
The Kubo-Greenwood (KG) formula is often used in conjunction with Kohn-Sham (KS) density functional theory (DFT) to compute the optical conductivity, particularly for warm dense mater. For applying the KG formula, all KS eigenstates and…
We propose an extensive report on the simulation of electronic transport in 2D graphene in presence of structural defects. Amongst the large variety of such defects in sp$^2$ carbon-based materials, we focus on the Stone-Wales defect and on…
We present an ab initio calculation of the DC conductivity of amorphous silicon and hydrogenated amorphous silicon. The Kubo-Greenwood formula is used to obtain the DC conductivity, by thermal averaging over extended dynamical simulation.…
An efficient computational methodology is used to explore charge transport properties in chemically-modified (and randomly disordered) graphene-based materials. The Hamiltonians of various complex forms of graphene are constructed using…
The expressions for average densities of currents and charges induced by a weak electromagnetic field in spatially inhomogeneous systems are obtained. The case of finite temperatures is considered. It is shown that average values are…
We explore the charge transport mechanism in organic semiconductors based on a model that accounts for the thermal intermolecular disorder at work in pure crystalline compounds, as well as extrinsic sources of disorder that are present in…
Various aspects of transport coefficients in quantum field theory are reviewed. We describe recent progress in the calculation of transport coefficients in hot gauge theories using Kubo formulas, paying attention to the fulfillment of Ward…