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

Demographics and Outcomes of Pulmonary Hypertension Patients in United States Emergency Departments

Introduction: Pulmonary hypertension (PH) is a common, yet under-diagnosed, contributor to morbidity and mortality. Our objective was to characterize the prevalence of PH among adult patients presenting to United States (US) emergency departments (ED) and to identify demographic patterns and outcomes of PH patients in the ED.Methods: We analyzed the Nationwide Emergency Department Sample (NEDS) database, with a focus on ED patients aged 18 years and older, with any International Classification of Diseases, Clinical Modification (ICD)-9-CM or ICD-10-CM diagnosis code for PH from 2011 to 2015. The primary outcome was inpatient, all-cause mortality. The secondary outcomes were hospital admission rates and hospital length of stay (LOS).Results: From 2011 to 2015, in a sample of 121,503,743 ED visits, representing a weighted estimate of 545,500,486 US ED visits, patients with a diagnosis of PH accounted for 0.78% (95% confidence interval [CI], 0.75- 0.80%) of all US ED visits. Of the PH visits, 86.9% were admitted to the hospital, compared to 16.3% for all other ED visits (P <0.001). Likewise, hospital LOS and hospital-based mortality were higher in the PH group than for other ED patients (e.g., inpatient mortality 4.5% vs 2.6%, P < 0.001) with an adjusted odds ratio (aOR) of 1.34 (95% CI, 1.31–1.37). Age had the strongest association with mortality, with an aOR of 10.6 for PH patients over 80 years (95% CI, 10.06–11.22), compared to a reference of ages 18 to 30 years.Conclusion: In this nationally representative sample, presentations by patients with PH were relatively common, accounting for nearly 0.8% of US ED visits. Patients with PH were significantly more likely to be admitted to the hospital than all other patients, had longer hospital LOS, and increased risk of inpatient mortality

Time resolved structural dynamics of butadiyne-linked porphyrin dimers

In this work the timescales and mechanisms associated with the structural dynamics of butadiyne-linked porphyrin dimers are investigated through time resolved narrowband pump / broadband probe transient absorption spectroscopy. Our results confirm previous findings that the broadening is partly due to a distribution of structures with different (dihedral) angular conformations. Comparison of measurements with excitations on the red and blue sides of the Q-band unravel the ground and excited state conformational re-equilibration timescales. Further comparison to a planarized dimer, through addition of a ligand, provide conclusive evidence for the twisting motion performed by the porphyrin dimer in solution

Astrometry of mutual approximations between natural satellites. Application to the Galilean moons

Typically we can deliver astrometric positions of natural satellites with errors in the 50-150 mas range. Apparent distances from mutual phenomena, have much smaller errors, less than 10 mas. However, this method can only be applied during the equinox of the planets. We developed a method that can provide accurate astrometric data for natural satellites -- the mutual approximations. The method can be applied when any two satellites pass close by each other in the apparent sky plane. The fundamental parameter is the central instant $t_0$ of the passage when the distances reach a minimum. We applied the method for the Galilean moons. All observations were made with a 0.6 m telescope with a narrow-band filter centred at 889 nm with width of 15 nm which attenuated Jupiter's scattered light. We obtained central instants for 14 mutual approximations observed in 2014-2015. We determined $t_0$ with an average precision of 3.42 mas (10.43 km). For comparison, we also applied the method for 5 occultations in the 2009 mutual phenomena campaign and for 22 occultations in the 2014-2015 campaign. The comparisons of $t_0$ determined by our method with the results from mutual phenomena show an agreement by less than 1-sigma error in $t_0$, typically less than 10 mas. This new method is particularly suitable for observations by small telescopes.Comment: 13 pages, 11 figures and 8 tables. Based on observations made at the Laborat\'orio Nacional de Astrof\'isica (LNA), Itajub\'a-MG, Brazi

Zoneamento climático da Heveicultura no Brasil.

Para o zoneamento da aptidão climática da heveicultura no Brasil, considerou-se as exigências climáticas da espécie a ser cultivada e da principal doença que afeta a cultura. Neste trabalho, utilizou-se a temperatura média anual do ar, a deficiência hídrica no solo e a temperatura média do mês mais frio, como condicionantes do desempenho da cultura e da ocorrência de surtos epidêmicos do Microcyclus ulei (P. Henn) V. Arx., principal patógeno da seringueira no Brasil e causador do "mal-das-folhas". Considerando esses fatores, elaborou-se uma carta de aptidão climática da heveicultura no Brasil, baseada em isolinhas de temperatura, precipitação, e de outros fatores de interesse, estabelecendo-se, assim, as regiões brasileiras com condições climáticas aptas, restritas, marginais e inaptas para o cultivo comercial da seringueira.bitstream/CNPM/1254/1/d24_heveic_fin.pd

Extraordinary magnetoresistance in graphite: experimental evidence for the time-reversal symmetry breaking

The ordinary magnetoresistance (MR) of doped semiconductors is positive and quadratic in a low magnetic field, B, as it should be in the framework of the Boltzmann kinetic theory or in the conventional hopping regime. We observe an unusual highly-anisotropic in-plane MR in graphite, which is neither quadratic nor always positive. In a certain current direction MR is negative and linear in B in fields below a few tens of mT with a crossover to a positive MR at higher fields, while in a perpendicular current direction we observe a giant super-linear and positive MR. These extraordinary MRs are respectively explained by a hopping magneto-conductance via non-zero angular momentum orbitals, and by the magneto-conductance of inhomogeneous media. The linear orbital NMR is a unique signature of the broken time-reversal symmetry (TRS) in graphite. While some local paramagnetic centers could be responsible for the broken TRS, the observed large diamagnetism suggests a more intriguing mechanism of this breaking, involving superconducting clusters with unconventional (chiral) order parameters and spontaneously generated normal-state current loops in graphite.Comment: 4 pages, 5 figure