Accuracy of generalized gradient approximation functionals for density functional perturbation theory calculations

We assess the validity of various exchange-correlation functionals for computing the structural, vibrational, dielectric, and thermodynamical properties of materials in the framework of density-functional perturbation theory (DFPT). We consider five generalized-gradient approximation (GGA) functionals (PBE, PBEsol, WC, AM05, and HTBS) as well as the local density approximation (LDA) functional. We investigate a wide variety of materials including a semiconductor (silicon), a metal (copper), and various insulators (SiO$_2$ $\alpha$-quartz and stishovite, ZrSiO$_4$ zircon, and MgO periclase). For the structural properties, we find that PBEsol and WC are the closest to the experiments and AM05 performs only slightly worse. All three functionals actually improve over LDA and PBE in contrast with HTBS, which is shown to fail dramatically for $\alpha$-quartz. For the vibrational and thermodynamical properties, LDA performs surprisingly very good. In the majority of the test cases, it outperforms PBE significantly and also the WC, PBEsol and AM05 functionals though by a smaller margin (and to the detriment of structural parameters). On the other hand, HTBS performs also poorly for vibrational quantities. For the dielectric properties, none of the functionals can be put forward. They all (i) fail to reproduce the electronic dielectric constant due to the well-known band gap problem and (ii) tend to overestimate the oscillator strengths (and hence the static dielectric constant)

Quantifying the Drivers of Star Formation on Galactic Scales. I. The Small Magellanic Cloud

We use the star formation history of the Small Magellanic Cloud (SMC) to place quantitative limits on the effect of tidal interactions and gas infall on the star formation and chemical enrichment history of the SMC. The coincident timing of two recent (< 4 Gyr) increases in the star formation rate and SMC/Milky Way(MW) pericenter passages suggests that global star formation in the SMC is driven at least in part by tidal forces due to the MW. The Large Magellanic Cloud (LMC) is the other potential driver of star formation, but is only near the SMC during the most recent burst. The poorly constrained LMC-SMC orbit is our principal uncertainty. To explore the correspondence between bursts and MW pericenter passages further, we model star formation in the SMC using a combination of continuous and tidally-triggered star formation. The behavior of the tidally-triggered mode is a strong inverse function of the SMC-MW separation (preferred behavior ~ r^-5, resulting in a factor of ~100 difference in the rate of tidally-triggered star formation at pericenter and apocenter). Despite the success of these closed-box evolutionary models in reproducing the recent SMC star formation history and current chemical abundance, they have some systematic shortcomings that are remedied by postulating that a sizable infall event (~ 50% of the total gas mass) occured about 4 Gyr ago. Regardless of whether this infall event is included, the fraction of stars in the SMC that formed via a tidally triggered mode is > 10% and could be as large as 70%.Comment: Accepted for publication in Ap

Gas Metallicity of Narrow-Line Regions in Narrow-Line Seyfert 1 Galaxies and Broad-Line Seyfert 1 Galaxies

We investigate gas metallicity of narrow-line regions in narrow-line Seyfert 1 galaxies (NLS1s) and broad-line ones (BLS1s) in order to examine whether or not there is a difference in the gas metallicity between the two populations of Seyfert 1 galaxies. We apply two methods to study this issue. One is to use the emission-line flux ratio of [N II]6583/H_alpha in combination with some other optical emission-line flux ratios. This method, which has been often applied to Seyfert 2 galaxies, suggests that the gas metallicity of narrow-line regions is indistinguishable or possibly higher in BLS1s than in NLS1s. On the contrary, the other method in which only forbidden emission-line fluxes are used results in that NLS1s tend to possess metal-richer gas in the narrow-line regions than BLS1s. We point out that this inconsistency may be owing to the contamination of the broad component of permitted lines into the narrow component of ones in the first method. Since the results derived by using only forbidden emission-line fluxes do not suffer from any uncertainty of the fitting function for the broad component of Balmer lines, the results from this method are more reliable than those derived by using permitted lines. We thus conclude that the gas metallicity of narrow-line regions tends to be higher in NLS1s than in BLS1s.Comment: 12 pages including 10 figures, to appear in The Astrophysical Journa

Dense Motion Estimation for Smoke

Motion estimation for highly dynamic phenomena such as smoke is an open challenge for Computer Vision. Traditional dense motion estimation algorithms have difficulties with non-rigid and large motions, both of which are frequently observed in smoke motion. We propose an algorithm for dense motion estimation of smoke. Our algorithm is robust, fast, and has better performance over different types of smoke compared to other dense motion estimation algorithms, including state of the art and neural network approaches. The key to our contribution is to use skeletal flow, without explicit point matching, to provide a sparse flow. This sparse flow is upgraded to a dense flow. In this paper we describe our algorithm in greater detail, and provide experimental evidence to support our claims.Comment: ACCV201

The nature of domain walls in ultrathin ferromagnets revealed by scanning nanomagnetometry

The recent observation of current-induced domain wall (DW) motion with large velocity in ultrathin magnetic wires has opened new opportunities for spintronic devices. However, there is still no consensus on the underlying mechanisms of DW motion. Key to this debate is the DW structure, which can be of Bloch or N\'eel type, and dramatically affects the efficiency of the different proposed mechanisms. To date, most experiments aiming to address this question have relied on deducing the DW structure and chirality from its motion under additional in-plane applied fields, which is indirect and involves strong assumptions on its dynamics. Here we introduce a general method enabling direct, in situ, determination of the DW structure in ultrathin ferromagnets. It relies on local measurements of the stray field distribution above the DW using a scanning nanomagnetometer based on the Nitrogen-Vacancy defect in diamond. We first apply the method to a Ta/Co40Fe40B20(1 nm)/MgO magnetic wire and find clear signature of pure Bloch DWs. In contrast, we observe left-handed N\'eel DWs in a Pt/Co(0.6 nm)/AlOx wire, providing direct evidence for the presence of a sizable Dzyaloshinskii-Moriya interaction (DMI) at the Pt/Co interface. This method offers a new path for exploring interfacial DMI in ultrathin ferromagnets and elucidating the physics of DW motion under current.Comment: Main text and Supplementary Information, 33 pages and 12 figure

Probabilistic analysis of the upwind scheme for transport

We provide a probabilistic analysis of the upwind scheme for multi-dimensional transport equations. We associate a Markov chain with the numerical scheme and then obtain a backward representation formula of Kolmogorov type for the numerical solution. We then understand that the error induced by the scheme is governed by the fluctuations of the Markov chain around the characteristics of the flow. We show, in various situations, that the fluctuations are of diffusive type. As a by-product, we prove that the scheme is of order 1/2 for an initial datum in BV and of order 1/2-a, for all a>0, for a Lipschitz continuous initial datum. Our analysis provides a new interpretation of the numerical diffusion phenomenon

Pyrolysis-compound-specific hydrogen isotope analysis (δ2H Py-CSIA) of Mediterranean olive oils

The analysis of the hydrogen stable isotope composition (δ2H) of organic compounds provides information about its geographical origin. In this work, δ2H composition of specific compounds released by direct analytical pyrolysis (Py-CSIA) of extra virgin olive oils EVOOs was studied avoiding the use of any chemical and/or physical treatments, derivatization or previous separation steps. A collection of EVOOs from Mediterranean countries (Portugal, Spain, France, Tunisia and Turkey) was used for authentication of the olive oil samples. The δ2H value for 9 pyrolysis compounds present in all EVOOs, ranged between −112 and −267 mUr. These compounds were selected as possible surrogate descriptors linked to the olive oil geographic origin. Principal Component Analysis showed that δ2H was highly correlated with geographical longitude and annual temperature. Multiple Linear Regression analysis revealed that δ2H value of pyrolysis compounds can significantly (P < 0.05) predicts longitude, mean annual temperature and distance to the sea. The results suggest that the methodology used has a high potential to assess EVOOs geographic origin. This is the first report that evaluates δ2H directly from the pyrolysis products of olive oil using Py-CSIA. The approach used represents an innovative, fast, reproducible and reliable authentication technique

Muscle characteristics and maximal/explosive force production during isometric/dynamic actions of leg extensor muscles in untrained young men

Participaron en el estudio, de forma voluntaria cinco sujetos de sexo masculino, estudiantes de educación Física (22-26 años). El objetivo fue observar las relaciones entre el test de salto horizontal con los tests de salto vertical con contramovimiento y con flexión previa, tests de fuerza isométrica máxima y la distribución de los tipos de fibras musculares. Los resultados en la distancia y altura de vuelo conseguidas en los tests de salto horizontal, salto desde flexión previa sin contramovimiento y salto con contramovimiento fueron respectivamente 2,53 m ± 0,17, 0,32 m ± 0,05 y 0,40 m ± 0,05. No se encontraron correlaciones significativas entre las fibras tipo I, tipo IIA y tipo IIB y los tests realizados. Tampoco se encontraron correlaciones significativas entre la máxima fuerza, la pendiente de fuerza isométrica y entre la distancia y alturas de salto. Por otro lado, tampoco se encontraron correlaciones entre la fuerza y la potencia en el salto horizontal (2,53 B W ± 0,17 y 63,4 W/kg ± 5,4, respectivamente) y la distancia lograda. El test de fuerza isométrica máxima se realizó con dos diferentes ángulos de flexión de rodillas: 90" y 120". Tanto el pico de máxima fuerza isométrica como la máxima pendiente de desarrollo de la fuerza fueron superiores al realizar el test con una flexión de rodillas de 120" (2268 N ± 576 y 8962 N/s ± 1945 frente a 1538 N ± 300 y 7398 N/s ± 1557 con 90" de flexión). Por último, no se encontraron relaciones significativas entre la fuerza isométrica máxima y la fuerza explosiva en acciones dinámicas

The Central Region of Barred Galaxies: Molecular Environment, Starbursts, and Secular Evolution

Despite compelling evidence that stellar bars drive gas into the inner 1--2 kpc or circumnuclear (CN) region of galaxies, there are few large, high resolution studies of the CN molecular gas and star formation (SF). We study a sample of local barred non-starbursts and starbursts with high-resolution CO, optical, Ha, RC, Br-gamma, and HST data, and find the following. (1) The inner kpc of bars differs markedly the outer disk and hosts molecular gas surface densities Sigma-gas-m of 500-3500 Msun pc-2, gas mass fractions of 10--30 %, and epicyclic frequencies of several 100--1000 km s-1 kpc-1.Consequently, gravitational instabilities can only set in at high gas densities and grow on a short timescale (few Myr). This high density, short timescale, `burst' mode may explain why powerful starbursts tend to be in the CN region of galaxies. (2) We suggest that the variety in CO morphologies is due to different stages of bar-driven inflow. At late stages, most of the CN gas is inside the outer inner Lindblad resonance (OILR), and has predominantly circular motions. Across the sample, we find bar pattern speeds with upper limits of 43 to 115 km s-1 kpc-1 and OILR radii of > 500 pc. (3) Barred starbursts and non-starbursts have CN SFRs of 3--11 and 0.1--2 Msun yr-1, despite similar CN gas mass. Sigma-gas-m in the starbursts is larger (1000--3500 Msun pc-2) and close to the Toomre critical density over a large region. (4) Molecular gas makes up 10%--30% of the CN dynamical mass (6--30 x 10^9 Msun).In the starbursts, it fuels CN SFRs of 3--11 Msun yr-1, building young, massive, high V/sigma components. We present evidence for such a pseudo-bulge in NGC 3351. Implications for secular evolution along the Hubble sequence are discussed.Comment: Accepted by the Astrophysical Journal. Paper length reduced to fit within APJ page limits. Version of paper with high resolution figures is at http://www.as.utexas.edu/~sj/papers/ms-hires-sj05a.ps.g

Modeling the radial abundance distribution of the transition galaxy ngc 1313

NGC 1313 is the most massive disk galaxy showing a flat radial abundance distribution in its interstellar gas, a behavior generally observed in magellanic and irregular galaxies. We have attempted to reproduce this flat abundance distribution using a multiphase chemical evolution model, which has been previously used sucessfully to depict other spiral galaxies along the Hubble morphological sequence. We found that it is not possible to reproduce the flat radial abundance distribution in NGC 1313, and at the same time, be consistent with observed radial distributions of other key parameters such the surface gas density and star formation profiles. We conclude that a more complicated galactic evolution model including radial flows, and possibly mass loss due to supernova explosions and winds, is necessary to explain the apparent chemical uniformity of the disk of NGC 1313Comment: 14 paginas, 4 figures, to be published in ApJ, apri