Related papers: Ab initio calculations of longitudinal electrical …
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 study the DC conductivity of a weakly disordered 2D electron gas with two bands and spectral nodes, employing the field theoretical version of the Kubo--Greenwood conductivity formula. Disorder scattering is treated within the standard…
We present a computational scheme for total energy calculations of disordered alloys with strong electronic correlations. It employs the coherent potential approximation combined with the dynamical mean-field theory and allows one to study…
In this report we present a systematic study of the magnonic modes in the disordered Fe$_{0.5}$Co$_{0.5}$ alloy based on the Heisenberg Hamiltonian using two complementary approaches. In order to account for substitutional disorder, on the…
We present a general ab initio method based on Wannier functions using the covariant derivative for simulating the photocurrent in solids. The method is widely applicable to charge/spin DC and AC photocurrent at any perturbation levels in…
Quantum transport properties of disordered graphene with structural defects (Stone-Wales and divacancies) are investigated using a realistic {\pi}-{\pi}* tight-binding model elaborated from ab initio calculations. Mean free paths and…
Analytical forces have been derived in the Lagrangian framework for several random phase approximation (RPA) correlated total energy methods based on the range separated hybrid (RSH) approach, which combines a short-range density functional…
In wavefunction-based $\textit{ab-initio}$ quantum mechanical calculations, achieving absolute convergence with respect to the one-electron basis set is a long-standing challenge. In this work, using the random phase approximation (RPA)…
Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in…
In this expository article, we present a systematic formal derivation of the Kubo formula for the linear-response current due to a time-harmonic electric field applied to non-interacting, spinless charged particles in a finite volume in the…
A scheme to calculate the electronic structure of systems having a spiral magnetic structure is presented. The approach is based on the KKR (Korringa-Kohn-Rostoker) Green's function formalism which allows in combination with CPA (Coherent…
Combining the density functional theory (DFT) and the Gutzwiller variational approach, a LDA+Gutzwiller method is developed to treat the correlated electron systems from {\it ab-initio}. All variational parameters are self-consistently…
We employ first-principles quantum field theoretical methods to investigate the longitudinal and transverse electrical conductivities of a strongly magnetized hot quantum electrodynamics (QED) plasma at the leading order in coupling. The…
Highly filled conductive polymer composites (CPCs) are widely used in applications such as bipolar plate materials for polymer electrolyte membrane fuel cells and redox flow batteries, electromagnetic interference shielding and sensors due…
We present an ab initio approach to electronic transport in nanoscale systems which includes electronic correlations through the GW approximation. With respect to Landauer approaches based on density-functional theory (DFT), we introduce a…
By employing a real-space formulation of the Kubo-Greenwood equation based on a Green's function embedding technique combined with the fully relativistic spin-polarized Korringa-Kohn-Rostoker method a detailed investigation of the…
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…
We present valence electron Compton profiles calculated within the density-functional theory using the all-electron full-potential projector augmented-wave method (PAW). Our results for covalent (Si), metallic (Li, Al) and hydrogen-bonded…
We used our previously implemented GW approximation (GWA) based on the all-electron full-potential projector augmented wave (PAW) method to study the optical properties of small, medium and large-band-gap semiconductors: Si, GaAs, AlAs,…
A grid-based real-space implementation of the Projector Augmented Wave (PAW) method of P. E. Blochl [Phys. Rev. B 50, 17953 (1994)] for Density Functional Theory (DFT) calculations is presented. The use of uniform 3D real-space grids for…