Related papers: Kubo-Greenwood Electrical Conductivity Formulation…
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…
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…
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…
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…
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…
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 implement, optimize, and validate the linear-scaling Kubo-Greenwood quantum transport simulation on graphics processing units by examining resonant scattering in graphene. We consider two practical representations of the Kubo-Greenwood…
The linear conductivity tensor for generic homogeneous, microscopic quantum models was formulated as a noncommutative Kubo formula in Refs. \cite{BELLISSARD:1994xj,Schulz-Baldes:1998vm,Schulz-Baldes:1998oq}. This formula was derived…
This paper presents a unified approach to the modeling and computation of the Kubo conductivity of incommensurate bilayer heterostructures at finite temperature. Firstly, we derive an expression for the large-body limit of Kubo-Greenwood…
We present a longitudinal electrical conductivity calculation method for disordered alloys applicable from a wide range of density functional theory (DFT) codes based on the first-principles Wannier-based coherent potential approximation…
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.…
Currently, the most common method to calculate transport properties for materials under extreme conditions is based on the phenomenological Kubo-Greenwood method. The results of an inquiry into the justification and context of that model…
Here we introduce a numerical method for computing conductivity via the Kubo Formula for incommensurate 2D bilayer heterostructures using a tight-binding framework. We begin with deriving the momentum space formulation and Kubo Formula from…
In this paper, we develop a highly efficient molecular dynamics code fully implemented on graphics processing units for thermal conductivity calculations using the Green-Kubo formula. We compare two different schemes for force evaluation, a…
The average of densities of currents and charges, induced by a weak electromagnetic field in spatially inhomogeneous are calculated at final temperatures. The Kubo formula for a conductivity tensor is generalized for spatially inhomogeneous…
Recently, Rodriguez-Lopez, Wang, and Antezza [Phys. Rev. B v.111, 115428 (2025)] compared the theoretical descriptions of electric conductivity of graphene given by the Kubo model and quantum field theory in terms of the polarization…
We have explored the multi-component structure of electrical conductivity of relativistic Fermionic and Bosonic fluid in presence of magnetic field by using Kubo approach. This is done by explicitly evaluating the thermo-magnetic vector…
We derive from first principles the Kubo formulas for the stress-stress response function at zero wavevector that can be used to define the full complex frequency-dependent viscosity tensor, both with and without a uniform magnetic field.…
The electronic and transport properties of aluminum-graphene composite materials were investigated using ab initio plane wave density functional theory. The interfacial structure is reported for several configurations. In some cases, the…
Pairing the accuracy of Kohn-Sham density-functional framework with the efficiency of a stochastic algorithmic approach, mixed stochastic-deterministic Density Functional Theory (mDFT) achieves a favorable computational scaling with system…