The self-consistent quantum-electrostatic problem in strongly non-linear regime

The self-consistent quantum-electrostatic (also known as Poisson-Schr\"odinger) problem is notoriously difficult in situations where the density of states varies rapidly with energy. At low temperatures, these fluctuations make the problem highly non-linear which renders iterative schemes deeply unstable. We present a stable algorithm that provides a solution to this problem with controlled accuracy. The technique is intrinsically convergent including in highly non-linear regimes. We illustrate our approach with (i) a calculation of the compressible and incompressible stripes in the integer quantum Hall regime and (ii) a calculation of the differential conductance of a quantum point contact geometry. Our technique provides a viable route for the predictive modeling of the transport properties of quantum nanoelectronics devices.Comment: 28 pages. 14 figures. Added solution to a potential failure mode of the algorith

Second-generation nitazoxanide derivatives: thiazolides are effective inhibitors of the influenza A virus

Aim: The only small molecule drugs currently available for treatment of influenza A virus (IAV) are M2 ion channel blockers and sialidase inhibitors. The prototype thiazolide, nitazoxanide, has successfully completed Phase III clinical trials against acute uncomplicated influenza. Results: We report the activity of seventeen thiazolide analogs against A/PuertoRico/8/1934(H1N1), a laboratory-adapted strain of the H1N1 subtype of IAV, in a cell culture-based assay. A total of eight analogs showed IC50s in the range of 0.14–5.0 μM. Additionally a quantitative structure–property relationship study showed high correlation between experimental and predicted activity based on a molecular descriptor set. Conclusion: A range of thiazolides show useful activity against an H1N1 strain of IAV. Further evaluation of these molecules as potential new small molecule therapies is justified

HYDROBIA ULVAE: A DEPOSIT-FEEDER FOR CLEANING LIVING HARD-SHELLED FORAMINIFERA

International audienceThis study proposes a new method for fast and inexpensive extraction of a large number of living foraminifera for laboratory cultures. The method is a significant improvement over current extraction methods, which are highly time-consuming. Several treatments were designed to test the method. Sediment bearing foraminifera from Brouage Mudflat (Atlantic coast of France) was washed through a 50-µm sieve and distributed in glass Petri dishes with 20, 40 and 80 specimens of Hydrobia ulvae, a common gastropod from European intertidal mudflats. As a control experiment, one dish was treated similarly but maintained without Hydrobia. After two days, most of the sediment in the Hydrobia treatments was compacted into small cylindrical gastropod feces and the tests of living benthic foraminifera (Ammonia tepida and Haynesina germanica) were clean and easily visible. Additional experiments showed that the foraminifera were not ingested by Hydrobia ulvae, and could be picked quickly and easily

40Ar-39Ar age of the copper mineralization at riacho do pontal IOCG district and detrital zircon U–Pb ages of paragneiss host rocks

Geological, structural and metallogenetic characteristics related to the Proterozoic Riacho do Pontal iron-oxide copper gold (IOCG) mineral systems in northeast Brazil have been reinterpreted recently and there is an ongoing discussion regarding their genetic model and associated tectonic setting. The mineralization in the Riacho do Pontal district is represented by small copper deposits strongly controlled by the structural features of the basement rocks. Hydrothermal biotite associated with the copper mineralization has a 40Ar-39Ar of ca. 691 Ma, indicating a probable late Neoproterozoic age for the main mineralization event. Detrital zircon grains from the host rock show that the sedimentary protolith is younger than ca. 2035 Ma and was probably deposited in a convergent setting. Our results help to understand the emplacement of this deposit in the tectonic context of the Riacho do Pontal Belt

Sub-Terahertz Monochromatic Transduction with Semiconductor Acoustic Nanodevices

We demonstrate semiconductor superlattices or nanocavities as narrow band acoustic transducers in the sub-terahertz range. Using picosecond ultrasonics experiments in the transmission geometry with pump and probe incident on opposite sides of the thick substrate, phonon generation and detection processes are fully decoupled. Generating with the semiconductor device and probing on the metal, we show that both superlattices and nanocavities generate spectrally narrow wavepackets of coherent phonons with frequencies in the vicinity of the zone center and time durations in the nanosecond range, qualitatively different from picosecond broadband pulses usually involved in picosecond acoustics with metal generators. Generating in the metal and probing on the nanoacoustic device, we furthermore evidence that both nanostructured semiconductor devices may be used as very sensitive and spectrally selective detectors

Praeorbulina-like specimens" in sediments of the Northern Arabian Sea during the last glacial period

Date du colloque : 06/2009International audienc

Tuning LDA+U for electron localization and structure at oxygen vacancies in ceria

We examine the real space structure and the electronic structure (particularly Ce4f electron localization) of oxygen vacancies in CeO2 (ceria) as a function of U in density functional theory studies with the rotationally invariant forms of the LDA+U and GGA+U functionals. The four nearest neighbor Ce ions always relax outwards, with those not carrying localized Ce4f charge moving furthest. Several quantification schemes show that the charge starts to become localized at U≈3eV and that the degree of localization reaches a maximum at ∼6eV for LDA+U or at ∼5.5eV for GGA+U. For higher U it decreases rapidly as charge is transferred onto second neighbor O ions and beyond. The localization is never into atomic corelike states; at maximum localization about 80–90% of the Ce4f charge is located on the two nearest neighboring Ce ions. However, if we look at the total atomic charge we find that the two ions only make a net gain of (0.2–0.4)e each, so localization is actually very incomplete, with localization of Ce4f electrons coming at the expense of moving other electrons off the Ce ions. We have also revisited some properties of defect-free ceria and find that with LDA+U the crystal structure is actually best described with U=3–4eV, while the experimental band structure is obtained with U=7–8eV. (For GGA+U the lattice parameters worsen for U>0eV, but the band structure is similar to LDA+U.) The best overall choice is U≈6eV with LDA+U and ≈5.5eV for GGA+U, since the localization is most important, but a consistent choice for both CeO2 and Ce2O3, with and without vacancies, is hard to find