Related papers: Ab initio calculations of longitudinal electrical …
The cohesive energy, equilibrium lattice constant, and bulk modulus of noble metals are computed by different van der Waals-corrected Density Functional Theory methods, including vdW-DF, vdW-DF2, vdW-DF-cx, rVV10 and PBE-D. Two…
We present a detailed appraisal of the optical and plasmonic properties of ordered alloys of the form Au$_{x}$Ag$_{y}$Cu$_{1-x-y}$, as predicted by means of first-principles many-body perturbation theory augmented by a semi-empirical…
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…
We present a workflow of practical calculations of electron-phonon (e-ph) coupling with many-electron correlation effects included using the GW perturbation theory (GWPT). This workflow combines BerkeleyGW, ABINIT, and EPW software packages…
The controversy with respect to the role of electron-electron collisions in the dynamic conductivity of dense plasmas is resolved. In particular, the dc conductivity is analyzed in the low-density, non-degenerate limit where the Spitzer…
In this paper, we propose an efficient implementation of combining Dynamical Mean field theory (DMFT) with electronic structure calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in…
In this note, first the Recurrent Variational Approach (RVA) is introduced by using as example a non-trivial spin-model, the spin-1/2 antiferromagnetic two-leg-ladder. Then, a first application of this scheme to the electronic structure of…
The structural electronic and optical properties of intermetallic compound MgRh were investigated by using the ab-initio technique from CASTEP code. In this study we have carried out the pseudo-potential plane-wave (PP-PW) method based on…
The ground state equilibrium properties of copper-gold alloys have been explored with the state of art random phase approximation (RPA). Our estimated lattice constants agree with the experiment within a mean absolute percentage error…
We compute the electric conductivity of quark matter at finite temperature $T$ and quark chemical potential $\mu$ under a magnetic field $B$ beyond the Lowest Landau level approximation. The electric conductivity transverse to $B$ is…
Thanks to the nearsightedness principle, the low-energy electronic structure of solids can be represented by localized states such as the Wannier functions. Wannier functions are actively being applied to a wide range of phenomena in…
We use continuum mechanics [Tao \emph{et al}, PRL{\bf 103},086401] to approximate the dynamic density response of interacting many-electron systems. Thence we develop a numerically efficient exchange-correlation energy functional based on…
Employing techniques recently developed in the context of the Fokker--Planck approach to electron transport in disordered systems we calculate the conductance length correlation function $< \delta g(L) \delta g(L+\Delta L) >$ for quasi 1d…
Quantum corrections to the conductivity allow experimental assessment of electronic coherence in metals. We consider whether independent measurements of different corrections are quantitatively consistent, particularly in systems with…
The electron-phonon Wannier interpolation (EPWI) method is an efficient way to compute the properties of electron-phonon interactions (EPIs) accurately. This study presents a GPU-accelerated implementation of the EPWI method for computing…
We derive an exact expression for the Kubo conductunce in the Quantum Hall device with the point-like intra-edge backscattering. This involves the calculation of current-current correlator exactly, which we perform using form-factor method.…
Based on the complex absorbing potential (CAP) method, a Lorentzian expansion scheme is developed to express the self-energy. The CAP-based Lorentzian expansion of self-energy is employed to solve efficiently the Liouville-von Neumann…
We consider a class of two-dimensional tight binding models displaying conical intersections of the Bloch bands at the Fermi level. The setting includes the case of generic transitions between quantum Hall phases. We consider the…
We have formulated and implemented a fully charge-self-consistent density functional theory plus dynamical mean field theory methodology which enables an efficient calculation of the total energy of realistic correlated electron systems.…
We calculate the longitudinal ($\sigma_{xx}$) and Hall ($\sigma_{xy}$) optical conductivities for two-dimensional metals with thermally disordered antiferromagnetism using a generalization of an approximation introduced by Lee, Rice and…