Related papers: Improved self-energy correction method for accurat…
We present an ab initio calculation of the screened self-energy correction for (1s)^2 2p3/2 and (1s)^2 2s states of Li-like ions with nuclear charge numbers in the range Z = 12-100. The evaluation is carried out to all orders in the…
By performing high-throughput first-principles calculations combined with a semiempirical van der Waals dispersion correction, we have screened 74 direct- and 185 indirect-gap two dimensional (2D) nonmagnetic semiconductors from near 1000…
We introduce a systematic method to spectrally design quasi-one-dimensional crystal models described by the Dirac equation in the low-energy regime. The method is based on the supersymmetric transformation applied to an initially known…
The $k \cdot p$ is a versatile technique that describes the semiconductor band structure in the vicinity of the bandgap. The technique can be extended to full Brillouin zone by including more coupled bands into consideration. For…
We have studied the structural and electronic properties of defect chalcopyrite semiconductors AAl2Se4 (A = Ag, Cu, Cd, Zn) using Density Functional Theory (DFT) based first principle technique within Tight binding Linear Muffin Tin orbital…
We derive a self-consistent local variant of the Thomas-Fermi approximation for (quasi-)two-dimensional (2D) systems by localizing the Hartree term. The scheme results in an explicit orbital-free representation of the electron density and…
A discrete analysis of the phase and dissipation errors of an explicit, semi-Lagrangian spectral element method is performed. The semi-Lagrangian method advects the Lagrange interpolant according the Lagrangian form of the transport…
Precise tracking and measurement of the energy carried by the individual magnetohydrodynamic (MHD) modes has important implications and utility in astrophysical and laboratory plasmas. Previously, this was only achievable in limited linear…
The good performance of the GW approximation for band-structure calculations in solids was long taken as a sign that the sum of self-energy diagrams is converged and that all omitted terms are small. However, with modern computational…
We present an improved calculation of higher-order corrections to the one-loop self energy of 2P states in hydrogen-like systems with small nuclear charge Z. The method is based on a division of the integration with respect to the photon…
For materials of varying band gap, we compare energy levels of atomically localized defects calculated within a semilocal and a hybrid density-functional scheme. Since the latter scheme partially relieves the band gap problem, our study…
We present a method for calculating the electronic structure of correlated materials based on a truly first-principles LDA+U scheme. Recently we suggested how to calculate U from first-principles, using a method which we named constrained…
Recently, effective one-dimensional configuration coordinate diagrams have been utilized to calculate the line shapes of luminescence spectra and non-radiative carrier capture coefficients via point defects. Their calculations necessitate…
We have applied the Finite Element Method to the self-consistent electronic structure calculations of molecules and solids for the first time. In this approach all the calculations are performed in "real space" and the use of non-uniform…
A widely used approximation to the exchange-correlation functional in density functional theory is the local density approximation (LDA), typically derived from the properties of the homogeneous electron gas (HEG). We previously introduced…
Band bending is a central concept in solid-state physics that arises from local variations in charge distribution especially near semiconductor interfaces and surfaces. Its precision measurement is vital in a variety of contexts from the…
To match the expected experimental precision at future linear colliders, improved theoretical predictions beyond next-to-leading order are required. At the anticipated energy scale of sqrt(s)=1 TeV the electroweak virtual corrections are…
Optical properties of multilayer semi-conductor nano-emitters are crucially dependent on the relative energy levelsof their different components. For core/shell quantum dots, the relative energy difference between conduction bandedge of…
A full-zone 30-band $k$$\cdot$$p$ model is developed as an efficient and reliable tool to compute electronic band structure in Ge$_{1-x}$Sn$_{x}$ alloy. The model was first used to reproduce the electronic band structures in Ge and…
We demonstrate that coupled-cluster singles-and-doubles Green's function (GFCCSD) method is a powerful and prominent tool drawing the electronic band structures and the total energies, which many theoretical techniques struggle to…