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Band theory provides the foundation for understanding electronic structure in crystalline materials, but its reliance on exact translational symmetry limits its applicability to systems with defects, disorder, incommensurate modulations, or…
Flatband systems form a new class of materials that challenge the conventional wisdom of transport. The intrinsically strong electronic correlations combined with the vanishing kinetic energy scale suggest a sensitive dependence of…
We utilized a simple, robust, first principle method, based on basis set optimization with the BZW-EF method, to study the electronic and related properties of transition metal mono-nitrides: ScN and YN. We solved the KS system of equations…
Computation of correlated ionic transport properties from molecular dynamics in the Green-Kubo formalism is expensive as one cannot rely on the affordable mean square displacement approach. We use spectral decomposition of the short-time…
Two-dimensional (2D) materials exhibit a wide range of remarkable phenomena, many of which owe their existence to the relativistic spin-orbit coupling (SOC) effects. To understand and predict properties of materials containing heavy…
First-principle approaches for phonon-limited electronic transport are typically based on many-body perturbation theory and transport equations. With that, they rely on the validity of the quasi-particle picture for electrons and phonons,…
We propose a non-perturbative $ab$ $initio$ approach to calculate the electrical conductivity of a liquid metal. Our approach is based on the Kubo formula and the theory of electron-phonon coupling (EPC), and unlike the conventional…
In this paper we systemically study the optical conductivity and density of states of disorded graphene beyond the Dirac cone approximation. The optical conductivity of graphene is computed by using the Kubo formula, within the framework of…
The electronic band structures and optical properties of cubic, tetragonal, and monoclinic phases of HfO2 are calculated using the first-principles linear augmented plane-wave method, within the density functional theory and generalized…
We compute the optical conductivity for an out-of-plane deformation in graphene using an approach based on solutions of the Dirac equation in curved space. Different examples of periodic deformations along one direction translates into an…
We calculate theoretically the optical conductivity in the bilayer graphene by considering Kubo-Green-Matsubara formalism. Different regimes of the interlayer coupling parameter have been considered in the paper. We show that the excitonic…
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…
In this paper we present generic properties of quantum transport in mono-layer graphene. In the scheme of the Kubo-Geenwood formula, we compute the square spreading of wave packets of a given energy with is directly related to conductivity.…
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…
Electronic band structure and optical properties of zinc monochalcogenides with zinc-blende- and wurtzite-type structures were studied using the ab initio density functional method within the LDA, GGA, and LDA+U approaches. Calculations of…
We have developed a multi-orbital approach to compute the electronic structure of a quantum impurity using the non-crossing approximation. The calculation starts with a mean-field evaluation of the system's electronic structure using a…
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…
We give a general method to calculate photonic band structure in the form of wave number $k$ as a function of frequency $\omega$, which is required whenever we want to calculate signal intensity related with photonic band structure. This…
We study the spectrum and transmission coefficient of plane waves propagating along square ribbons of varying widths, containing a square-shaped, PT-symmetric impurity region. We start with a zero-width ribbon (1D chain) and place a PT…
Spectral reconstruction is a well studied numerically ill-posed problem which arises due to the relation of the Euclidean correlator to the spectral function via an inhomogeneous Fredholm equation of the first kind. Several different…