We present a technique for entropy optimization to calculate a distribution from its moments. The technique is based upon maximizing a discretized form of the Shannon entropy functional by mapping the problem onto a dual space where an optimal solution can be constructed iteratively. We demonstrate the performance and stability of our algorithm with several tests on numerically difficult functi...

In this paper, we propose two structural models of amorphous GaN at different densities, obtained from approximate ab initio molecular dynamics. The network models we obtain are highly disordered but exhibit a large state-free optical gap, and have no homopolar bonds (or odd-membered rings). The radial distribution function, local bonding, and electronic density of states are described. We find...

First-principle density functional theory calculations with quasiparticle corrections and many body effects are performed to study the electronic and optical properties of armchair graphene nanoribbons (AGNRs) with variant edges saturated by hydrogen atoms. The "effective width" method associated with the reported AGNR family effect is introduced to understand the electronic structures. The met...

The hot plasma above the electroweak scale contains (hyper) charged scalar particles which are coupled to Abelian gauge fields. Scalars may interact with gravity in a non-conformally invariant way and thus their fluctuations can be amplified during inflation. These fluctuations lead to creation of electric currents and produce inhomogeneous distribution of charge density, resulting in the gener...

First principle calculations were performed using Density functional theory within the local spin density approximation (LSDA) to understand the electronic properties of Au(100)+TBT system and compare the results with Au(100) and bulk Au properties. Band structure, the total DOS and charge density for these materials are calculated. We found that the HOMO for Au(100)+TBT becomes broader than Au...

Semilocal and hybrid density functional theory was used to study the charge transfer and the energy-level alignment at a representative interface between an extended metal substrate and an organic adsorbate layer. Upon suppressing electronic coupling between the adsorbate and the substrate by inserting thin, insulating layers of NaCl, the hybrid functional localizes charge. The laterally inhomo...

In recent experiments the irradiation of insulators of perovskite type with swift heavy ions under glancing incidence has been shown to provide a unique means to generate periodically arranged nanodots at the surface. The physical origin of these patterns has been suggested to stem from a highly anisotropic electron density distribution within the bulk. In order to show the relevance of the ele...