Related papers: Better Band Gaps with Asymptotically Corrected Loc…
Optically addressable spins in widebandgap semiconductors have become one of the most prominent platforms for exploring fundamental quantum phenomena. While several candidates in 3D crystals including diamond and silicon carbide have been…
The Hikami-Larkin-Nagaoka (HLN) formula [Prog. Theor. Phys. 63, 707 (1980)] describes the quantum corrections to the magnetoconductivity of a quasi-2D electron gas (quasi-2DEG) with parabolic dispersion. It predicts a crossover from weak…
We present a detailed comparison of numerical solutions of the quasiclassical Eilenberger equations with several approximation schemes for the density of states of s- and d-wave superconductors in the vortex state, which have been used…
The spin-orbit interaction in semiconductors is shown to result in an anisotropic contribution into the exchange Hamiltonian of a pair of localized conduction-band electrons. The anisotropic exchange interaction exists in semiconductor…
The most widely-used density functionals for the exchange-correlation energy are inexact for one-electron systems. Their self-interaction errors can be severe in some applications. The problem is not only to correct the self-interaction…
We present a detailed study of the exchange-correlation hole and exchange-correlation energy per particle in the Si crystal as calculated by the Variational Monte Carlo method and predicted by various density functional models. Nonlocal…
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…
Employing the $G_0W_0$ approximation of Hedin's $GW$ approach one can obtain quasi-particle energies of extended systems and molecules with good accuracy. However, for many materials, semi-local exchange-correlation functionals are…
We present a local density approximation (LDA) for one-dimensional (1D) systems interacting via the soft-Coulomb interaction based on quantum Monte-Carlo calculations. Results for the ground-state energies and ionization potentials of…
The accurate prediction of band gaps and structural properties in periodic systems continues to be one of the central goals of electronic structure theory. However, band gaps obtained from popular exchange-correlation functionals (such as…
The vibrational averaging module of the Dalton Project was extended to work also with the Amsterdam Density Functional (ADF) program, making it possible to calculate vibrational corrections to properties and at the same time include a…
The local density approximation (LDA) constructed through quantum Monte Carlo calculations of the homogeneous electron gas (HEG) is the most common approximation to the exchange-correlation functional in density functional theory. We…
The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…
The Hartree-Fock exchange operator is an integral operator arising in the Hartree-Fock method and replaced by a multiplicative operator (a local potential) in Kohn-Sham density functional theory. This article presents a detailed analysis of…
The LDA-1/2 method is employed in density functional theory calculations for the electronic structure of III-V dilute bismide systems. For the representative example of Ga(SbBi) with Bi concentrations below $10 \%$, it is shown that this…
Inversion- and depletion-regions generally form at the interfaces between doped leads (cladding layers) and the active region of polar heterostructures like AlN/GaN and other nitride compounds. The band bending in the depletion region sets…
We use an all-electron implementation of the GW approximation to analyze several possible sources of error in the theory and its implementation. Among these are convergence in the polarization and Green's functions, the dependence of QP…
This work proposes a novel approach to reinforce localization security in wireless networks in the presence of malicious nodes that are able to manipulate (spoof) radio measurements. It substitutes the original measurement model by another…
We present a readily computable semi-analytic Layer Response Theory (LRT) for analysis of cohesive energetics involving two-dimensional layers such as BN or graphene. The theory approximates the Random Phase Approximation (RPA) correlation…
Within the framework of macroscopic quantum electrodynamics in linear, causal media, we study the van der Waals potentials of ground-state atoms in planar magnetodielectric host media. Our investigation extends earlier ones in two aspects:…