Related papers: The band gap problem: the accuracy of the Wien2k c…

We have investigated the electronic structures of various potentially half-metallic Heusler compounds with the Tran-Blaha modified Becke-Johnson (TB-mBJLDA) potential within the density functional theory. The half-metallic gaps are…

We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…

We present an approach to calculate the electronic structure for a range of materials using the quasiparticle self-consistent GW method with vertex corrections included in the screened Coulomb interaction W. This is achieved by solving the…

A circuit-simulation-based method is used to determine the thermally-induced bit error rate of superconducting logic circuits. Simulations are used to evaluate the multidimensional Gaussian integral across noise current sources attached to…

Using a band-structure method that includes the correction to the band gap error in the local density approximation (LDA), we study the chemical trends of the band gap variation in III-V semiconductors and predict that the band gap for InN…

Based on the work of Gritsenko et al. (GLLB) [Phys. Rev. A 51, 1944 (1995)], the method of Kuisma et al. [Phys. Rev. B 82, 115106 (2010)] to calculate the band gap in solids was shown to be much more accurate than the common local density…

We study the accuracy of several alternative semiclassical methods by computing analytically the energy levels for many large classes of exactly solvable shape invariant potentials. For these potentials, the ground state energies computed…

Although the GW approximation is recognized as one of the most accurate theories for predicting materials excited states properties, scaling up conventional GW calculations for large systems remains a major challenge. We present a powerful…

We consider methods for optimizing the bandgap calculation of 3D materials, considering 340 sample materials. Examined are the effects of the choice of the pseudopotential to describe core electrons, the plane-wave basis set cutoff energy,…

Calculations of formation energies and charge transition levels of defects routinely rely on density functional theory (DFT) for describing the electronic structure. Since bulk band gaps of semiconductors and insulators are not well…

We have derived consistent sets of band parameters (band gaps, crystal field-splittings, band gap deformation potentials, effective masses, Luttinger and EP parameters) for AlN, GaN, and InN in the zinc-blende and wurtzite phases employing…

An estimation problem of fundamental interest is that of phase synchronization, in which the goal is to recover a collection of phases using noisy measurements of relative phases. It is known that in the Gaussian noise setting, the maximum…

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…

Despite of its huge successes in vast amount of applications, the Kohn-Sham scheme of density functional theory (DFT-Kohn-Sham) has not been able to get reliable ionization potentials (IP) for semiconductors, due to self-interaction error…

We report the first quasiparticle calculations of the newly observed wurtzite polymorph of InAs and GaAs. The calculations are performed in the GW approximation using plane waves and pseudopotentials. For comparison we also report the study…

The direct bandgap found in hexagonal germanium and some of its alloys with silicon allows for an optically active material within the group-IV semiconductor family with various potential technological applications. However, there remain…

We present a study of the self consistent Ornstein-Zernike approximation (SCOZA) for square-well (SW) potentials of narrow width delta. The main purpose of this investigation is to elucidate whether in the limit delta --> 0, the SCOZA…

The outstanding optoelectronics and photovoltaic properties of metal halide perovskites, including high carrier motilities, low carrier recombination rates, and the tunable spectral absorption range are attributed to the unique electronic…

We perform hybrid functional and quasi-particle band structure calculations with spin-orbit interaction to investigate the band structures of Mg2Si, Mg2Ge, and Mg2Sn. For all Mg2X materials, where X = Si, Ge, and Sn, the characteristics of…

Nuclear power plant operators face significant challenges due to unpredictable deviations between offline and online thermal limits, a phenomenon known as thermal limit bias, which leads to conservative design margins, increased fuel costs,…