Transition metal oxides using quantum Monte Carlo

The transition metal-oxygen bond appears prominently throughout chemistry and solid-state physics. Many materials, from biomolecules to ferroelectrics to the components of supernova remnants contain this bond in some form. Many of these materials' properties strongly depend on fine details of the TM-O bond and intricate correlation effects, which make accurate calculations of their properties very challenging. We present quantum Monte Carlo, an explicitly correlated class of methods, to improve the accuracy of electronic structure calculations over more traditional methods like density functional theory. We find that unlike s-p type bonding, the amount of hybridization of the d-p bond in TM-O materials is strongly dependant on electronic correlation.Comment: 20 pages, 4 figures, to appear as a topical review in J. Physics: Condensed Matte

Fuzzy logic as a decision-making support system for the indication of bariatric surgery based on an index (OBESINDEX) generated by the association between body fat and body mass index

Background: A Fuzzy Obesity Index (OBESINDEX) for use as an alternative in bariatric surgery indication (BSI) is presented. The search for a more accurate method to evaluate obesity and to indicate a better treatment is important in the world health context. BMI (body mass index) is considered the main criteria for obesity treatment and BSI. Nevertheless, the fat excess related to the percentage of Body Fat (%BF) is actually the principal harmful factor in obesity disease that is usually neglected. This paper presents a new fuzzy mechanism for evaluating obesity by associating BMI with %BF that yields a fuzzy obesity index for obesity evaluation and treatment and allows building up a Fuzzy Decision Support System (FDSS) for BSI.

Methods: Seventy-two patients were evaluated for both BMI and %BF. These data are modified and treated as fuzzy sets. Afterwards, the BMI and %BF classes are aggregated yielding a new index (OBESINDEX) for input linguistic variable are considered the BMI and %BF, and as output linguistic variable is employed the OBESINDEX, an obesity classification with entirely new classes of obesity in the fuzzy context as well is used for BSI.

Results: There is a gradual, smooth obesity classification and BSI when using the proposed fuzzy obesity index when compared with other traditional methods for dealing with obesity.

Conclusion: The BMI is not adequate for surgical indication in all the conditions and fuzzy logic becomes an alternative for decision making in bariatric surgery indication based on the OBESINDEX

Evidence for Ubiquitous Collimated Galactic-Scale Outflows along the Star-Forming Sequence at z~0.5

We present an analysis of the MgII 2796, 2803 and FeII 2586, 2600 absorption line profiles in individual spectra of 105 galaxies at 0.3<z<1.4. The galaxies, drawn from redshift surveys of the GOODS fields and the Extended Groth Strip, fully sample the range in star formation rates (SFRs) occupied by the star-forming sequence with stellar masses log M_*/M_sun > 9.5 at 0.3<z<0.7. Using the Doppler shifts of the MgII and FeII absorption lines as tracers of cool gas kinematics, we detect large-scale winds in 66+/-5% of the galaxies. HST/ACS imaging and our spectral analysis indicate that the outflow detection rate depends primarily on galaxy orientation: winds are detected in ~89% of galaxies having inclinations (i) <30 degrees (face-on), while the wind detection rate is only ~45% in objects having i>50 degrees (edge-on). Combined with the comparatively weak dependence of the wind detection rate on intrinsic galaxy properties, this suggests that biconical outflows are ubiquitous in normal, star-forming galaxies at z~0.5. We find that the wind velocity is correlated with host galaxy M_* at 3.4-sigma significance, while the equivalent width of the flow is correlated with host galaxy SFR at 3.5-sigma significance, suggesting that hosts with higher SFR may launch more material into outflows and/or generate a larger velocity spread for the absorbing clouds. Assuming that the gas is launched into dark matter halos with simple, isothermal density profiles, the wind velocities measured for the bulk of the cool material (~200-400 km/s) are sufficient to enable escape from the halo potentials only for the lowest-M_* systems in the sample. However, the outflows typically carry sufficient energy to reach distances of >50 kpc, and may therefore be a viable source of cool material for the massive circumgalactic medium observed around bright galaxies at z~0. [abridged]Comment: Submitted to ApJ. 61 pages, 25 figures, 4 tables, 4 appendices. Uses emulateapj forma

Expression of foraging and Gp-9 are associated with social organization in the fire ant Solenopsis invicta.

The aim of this study was to investigate levels of expression of two major genes, the odorant binding protein Gp-9 (general protein-9) and foraging, that have been shown to be associated with behavioural polymorphisms in ants. We analysed workers and young nonreproductive queens collected from nests of the monogyne (single reproductive queen per nest) and polygyne (multiple reproductive queens) social forms of Solenopsis invicta. In workers but not young queens, the level of foraging expression was significantly associated with social form and the task performed (ie localization in the nest or foraging area). The level of expression of Gp-9 was also associated with social form and worker localization. In addition there was a higher level of expression of the Gp-9(b) allele compared with the Gp-9(B) allele in the heterozygote workers and the young nonreproductive queens. Finally, in the polygyne colonies the level of expression of foraging was not significantly associated with the Gp-9 genotype for either workers or young nonreproductive queens, suggesting that both genes have independent non-epistatic effects on behaviour in S. invicta

Emergence of long-range order in BaTiO3 from local symmetry-breaking distortions

By using a symmetry motivated basis to evaluate local distortions against pair distribution function data (PDF), we show without prior bias, that the off-centre Ti displacements in the archetypal ferroelectric BaTiO3 are zone centred and rhombohedral-like in nature across its known ferroelectric and paraelectric phases. With our newly-gained insight we construct a simple Monte Carlo (MC) model which captures our main experimental findings and demonstrate how the rich crystallographic phase diagram of BaTiO3 emerges from correlations of local symmetry-breaking distortions alone. Our results strongly support the order-disorder picture for these phase transitions, but can also be reconciled with the soft-mode theory of BaTiO3 that is supported by some spectroscopic techniques.Comment: 5 pages, 3 figure