The band gap problem: the accuracy of the Wien2k code confronted

This paper is a continuation of our detailed study [Phys. Rev. B 86, 195106 (2012)] of the performance of the recently proposed modified Becke-Jonhson potential (mBJLDA) within the known Wien2k code. From the 41 semiconductors that we have considered in our previous paper to compute the band gap value, we selected 27 for which we found low temperature experimental data in order to pinpoint the relative situation of the newly proposed Wien2k(mBJLDA) method as compared to other methods in the literature. We found that the GWA gives the most accurate predictions. The Wien2k (mBJLDA) code is slightly less precise, in general. The Hybrid functionals are less accurate, on the overall. The GWA is definitely the most precise existing method nowadays. In 88% of the semiconductors considered the error was less than 10%. Both, the GWA and the mBJLDA potential, reproduce the band gap of 15 of the 27 semiconductors considered with a 5% error or less. An extra factor to be taken into account is the computational cost. If one would seek for precision without taking this factor into account, the GWA is the method to use. If one would prefer to sacrifice a little the precision obtained against the savings in computational cost, the empirical mBJLDA potential seems to be the appropriate method. We include a graph that compares directly the performance of the best three methods, according to our analysis, for each of the 27 semiconductors studied. The situation is encouraging but the problem is not yet a closed issue.Comment: 8 pages, 1 figur

Cellular automaton supercolliders

Gliders in one-dimensional cellular automata are compact groups of non-quiescent and non-ether patterns (ether represents a periodic background) translating along automaton lattice. They are cellular-automaton analogous of localizations or quasi-local collective excitations travelling in a spatially extended non-linear medium. They can be considered as binary strings or symbols travelling along a one-dimensional ring, interacting with each other and changing their states, or symbolic values, as a result of interactions. We analyse what types of interaction occur between gliders travelling on a cellular automaton `cyclotron' and build a catalog of the most common reactions. We demonstrate that collisions between gliders emulate the basic types of interaction that occur between localizations in non-linear media: fusion, elastic collision, and soliton-like collision. Computational outcomes of a swarm of gliders circling on a one-dimensional torus are analysed via implementation of cyclic tag systems

Lagrangian Volume Deformations around Simulated Galaxies

We present a detailed analysis of the local evolution of 206 Lagrangian Volumes (LVs) selected at high redshift around galaxy seeds, identified in a large-volume $\Lambda$ cold dark matter ($\Lambda$CDM) hydrodynamical simulation. The LVs have a mass range of $1 - 1500 \times 10^{10} M_\odot$. We follow the dynamical evolution of the density field inside these initially spherical LVs from $z=10$ up to $z_{\rm low} = 0.05$, witnessing highly non-linear, anisotropic mass rearrangements within them, leading to the emergence of the local cosmic web (CW). These mass arrangements have been analysed in terms of the reduced inertia tensor $I_{ij}^r$, focusing on the evolution of the principal axes of inertia and their corresponding eigendirections, and paying particular attention to the times when the evolution of these two structural elements declines. In addition, mass and component effects along this process have also been investigated. We have found that deformations are led by dark matter dynamics and they transform most of the initially spherical LVs into prolate shapes, i.e. filamentary structures. An analysis of the individual freezing-out time distributions for shapes and eigendirections shows that first most of the LVs fix their three axes of symmetry (like a skeleton) early on, while accretion flows towards them still continue. Very remarkably, we have found that more massive LVs fix their skeleton earlier on than less massive ones. We briefly discuss the astrophysical implications our findings could have, including the galaxy mass-morphology relation and the effects on the galaxy-galaxy merger parameter space, among others.Comment: 23 pages, 20 figures. Minor editorial improvement