Time-dependent versus static quantum transport simulations beyond linear response

To explore whether the density-functional theory non-equilibrium Green's function formalism (DFT-NEGF) provides a rigorous framework for quantum transport, we carried out time-dependent density functional theory (TDDFT) calculations of the transient current through two realistic molecular devices, a carbon chain and a benzenediol molecule inbetween two aluminum electrodes. The TDDFT simulations for the steady state current exactly reproduce the results of fully self-consistent DFT-NEGF calculations even beyond linear response. In contrast, sizable differences are found with respect to an equilibrium, non-self-consistent treatment which are related here to differences in the Kohn-Sham and fully interacting susceptibility of the device region. Moreover, earlier analytical conjectures on the equivalence of static and time-dependent approaches in the low bias regime are confirmed with high numerical precision.Comment: 4 pages, 4 figure

The Infrared Imaging Spectrograph (IRIS) for TMT: the atmospheric dispersion corrector

We present a conceptual design for the atmospheric dispersion corrector (ADC) for TMT's Infrared Imaging Spectrograph (IRIS). The severe requirements of this ADC are reviewed, as are limitations to observing caused by uncorrectable atmospheric effects. The requirement of residual dispersion less than 1 milliarcsecond can be met with certain glass combinations. The design decisions are discussed and the performance of the design ADC is described. Alternative options and their performance tradeoffs are also presented.Comment: SPIE Astronomical Instrumentation 201

Resonant electron heating and molecular phonon cooling in single C60_{60} junctions

We study heating and heat dissipation of a single \c60 molecule in the junction of a scanning tunneling microscope (STM) by measuring the electron current required to thermally decompose the fullerene cage. The power for decomposition varies with electron energy and reflects the molecular resonance structure. When the STM tip contacts the fullerene the molecule can sustain much larger currents. Transport simulations explain these effects by molecular heating due to resonant electron-phonon coupling and molecular cooling by vibrational decay into the tip upon contact formation.Comment: Accepted in Phys. Rev. Let

High Prevalence of inhA Promoter Mutations among Patients with Drug-Resistant Tuberculosis in KwaZulu-Natal, South Africa

Background Drug-resistant tuberculosis (TB) remains extremely difficult to treat because there are often few remaining active medications and limited diagnostic options to detect resistance. Resistance to isoniazid is typically caused by mutations in either katG or the inhA promoter. inhA mutations confer low-level resistance to isoniazid and cross-resistance to ethionamide while katG mutations confer high-level isoniazid resistance and no cross-resistance. Line Probe Assays (LPAs) that detect mutations in katG and inhA are currently performed on all positive TB cultures in KwaZulu-Natal province, South Africa, but the frequency of inhA mutations in drug-resistant TB patients has not been examined. Methods We sought to determine the proportion of patients who could potentially benefit from high-dose isoniazid and who may be resistant to ethionamide. We reviewed 994 LPA (Hain MTBDRplus) results at the TB reference laboratory in KwaZulu-Natal to determine the frequency of mutations in either katG or the inhA promoter. We stratified these results by drug-resistance category (i.e., MDR-TB, pre-XDR-TB, and XDR-TB) as determined by phenotypic drug-susceptibility testing. Results Among MDR- and XDR-TB isolates, the prevalence of inhA mutations without a concurrent katG mutation was 14.8% and 10.3% respectively. The prevalence of inhA mutations with OR without a katG mutation was 30.3% and 82.8%, respectively. Conclusion More than 10% of patients with MDR- and XDR-TB may benefit from high-dose isoniazid. Although ethionamide is empirically included in all MDR- and XDR-TB regimens, nearly a third of MDR-TB patients and a majority of XDR-TB patients likely have resistance to ethionamide. Laboratories performing line probe assays should report specific band patterns so that clinicians may adjust treatment regimens accordingly

Determination of Survivable Fires

At NASA, there exists no standardized design or testing protocol for spacecraft fire suppression systems (either handheld or total flooding designs). An extinguisher's efficacy in safely suppressing any reasonable or conceivable fire is the primary benchmark. That concept, however, leads to the question of what a reasonable or conceivable fire is. While there exists the temptation to over-size' the fire extinguisher, weight and volume considerations on spacecraft will always (justifiably) push for the minimum size extinguisher required. This paper attempts to address the question of extinguisher size by examining how large a fire a crew member could successfully survive and extinguish in the confines of a spacecraft. The hazards to the crew and equipment during an accidental fire include excessive pressure rise resulting in a catastrophic rupture of the vehicle skin, excessive temperatures that burn or incapacitate the crew (due to hyperthermia), carbon dioxide build-up or other accumulation of other combustion products (e.g. carbon monoxide). Estimates of these quantities are determined as a function of fire size and mass of material burned. This then becomes the basis for determining the maximum size of a target fire for future fire extinguisher testing

Urban Physiology: City Ants Possess High Heat Tolerance

Urbanization has caused regional increases in temperature that exceed those measured on a global scale, leading to urban heat islands as much as 12°C hotter than their surroundings. Optimality models predict ectotherms in urban areas should tolerate heat better and cold worse than ectotherms in rural areas. We tested these predications by measuring heat and cold tolerances of leaf-cutter ants from South America's largest city (São Paulo, Brazil). Specifically, we compared thermal tolerances of ants from inside and outside of the city. Knock-down resistance and chill-coma recovery were used as indicators of heat and cold tolerances, respectively. Ants from within the city took 20% longer to lose mobility at 42°C than ants from outside the city. Interestingly, greater heat tolerance came at no obvious expense of cold tolerance; hence, our observations only partially support current theory. Our results indicate that thermal tolerances of some organisms can respond to rapid changes in climate. Predictive models should account for acclimatory and evolutionary responses during climate change

Corruption in Developing Countries

Recent years have seen a remarkable expansion in economists' ability to measure corruption. This in turn has led to a new generation of well-identified, microeconomic studies. We review the evidence on corruption in developing countries in light of these recent advances, focusing on three questions: how much corruption is there, what are the efficiency consequences of corruption, and what determines the level of corruption? We find robust evidence that corruption responds to standard economic incentive theory but also that the effects of anticorruption policies often attenuate as officials find alternate strategies to pursue rents.Hewlett-Packard CompanyGreat Britain. Dept. for International DevelopmentMassachusetts Institute of Technology. Abdul Latif Jameel Poverty Action Lab (Governance Initiative

A classical Over Barrier Model to compute charge exchange between ions and one-optical-electron atoms

In this paper we study theoretically the process of electron capture between one-optical-electron atoms (e.g. hydrogenlike or alkali atoms) and ions at low-to-medium impact velocities (v/v_e <= 1) working on a modification of an already developed classical Over Barrier Model (OBM) [V. Ostrovsky, J. Phys. B: At. Mol. Opt. Phys. {\bf 28} 3901 (1995)], which allows to give a semianalytical formula for the cross sections. The model is discussed and then applied to a number of test cases including experimental data as well as data coming from other sophisticated numerical simulations. It is found that the accuracy of the model, with the suggested corrections and applied to quite different situations, is rather high.Comment: 12 pages REVTEX, 5 EPSF figures, submitted to Phys Rev

Surface friction alters the agility of a small Australian marsupial

Movement speed can underpin an animal's probability of success in ecological tasks. Prey often use agility to outmanoeuvre predators; however, faster speeds increase inertia and reduce agility. Agility is also constrained by grip, as the foot must have sufficient friction with the ground to apply the forces required for turning. Consequently, ground surface should affect optimum turning speed. We tested the speed-agility trade-off in buff-footed antechinus () on two different surfaces. Antechinus used slower turning speeds over smaller turning radii on both surfaces, as predicted by the speed-agility trade-off. Slipping was 64% more likely on the low-friction surface, and had a higher probability of occurring the faster the antechinus were running before the turn. However, antechinus compensated for differences in surface friction by using slower pre-turn speeds as their amount of experience on the low-friction surface increased, which consequently reduced their probability of slipping. Conversely, on the high-friction surface, antechinus used faster pre-turn speeds in later trials, which had no effect on their probability of slipping. Overall, antechinus used larger turning radii (0.733±0.062 versus 0.576±0.051 m) and slower pre-turn (1.595±0.058 versus 2.174±0.050 m s) and turning speeds (1.649±0.061 versus 2.01±0.054 m s) on the low-friction surface. Our results demonstrate the interactive effect of surface friction and the speed-agility trade-off on speed choice. To predict wild animals' movement speeds, future studies should examine the interactions between biomechanical trade-offs and terrain, and quantify the costs of motor mistakes in different ecological activities