Benchmark density functional theory calculations for nano-scale conductance

We present a set of benchmark calculations for the Kohn-Sham elastic transmission function of five representative single-molecule junctions. The transmission functions are calculated using two different density functional theory (DFT) methods, namely an ultrasoft pseudopotential plane wave code in combination with maximally localized Wannier functions, and the norm-conserving pseudopotential code Siesta which applies an atomic orbital basis set. For all systems we find that the Siesta transmission functions converge toward the plane-wave result as the Siesta basis is enlarged. Overall, we find that an atomic basis with double-zeta and polarization is sufficient (and in some cases even necessary) to ensure quantitative agreement with the plane-wave calculation. We observe a systematic down shift of the Siesta transmission functions relative to the plane-wave results. The effect diminishes as the atomic orbital basis is enlarged, however, the convergence can be rather slow.Comment: 10 pages, 7 figure

Close Pairs as Probes of the Galaxy's Chemical Evolution

Understanding the galaxy in which we live is one of the great intellectual challenges facing modern science. With the advent of high quality observational data, the chemical evolution modeling of our galaxy has been the subject of numerous studies in the last years. However, all these studies have one missing element which is the evolution of close binaries. Reason: their evolution is very complex and single stars only perhaps can do the job. (Un)Fortunately at present we know that a significant fraction of the observed intermediate mass and massive stars are members of a binary or multiple system and that certain objects can only be formed through binary evolution. Therefore galactic studies that do not account for close binaries may be far from realistic. We implemented a detailed binary population in a galactic chemical evolutionary model. Notice that this is not something simple like replacing chemical yields. Here we discuss three topics: the effect of binaries on the evolution of 14N, the evolution of the type Ia supernova rate and the effects on the G-dwarf distribution, the link between the evolution of the r-process elements and double neutron star mergers (candidates of short gamma-ray burst objects).Comment: 10 pages, 5 figures, Invited paper at IAUS240, IAUXXVI GA Pragu

Chemical Inhomogeneities in the Milky Way Stellar Halo

We have compiled a sample of 699 stars from the recent literature with detailed chemical abundance information (spanning -4.2 < [Fe/H] < +0.3), and we compute their space velocities and Galactic orbital parameters. We identify members of the inner and outer stellar halo populations in our sample based only on their kinematic properties and then compare the abundance ratios of these populations as a function of [Fe/H]. In the metallicity range where the two populations overlap (-2.5 < [Fe/H] < -1.5), the mean [Mg/Fe] of the outer halo is lower than the inner halo by ~0.1 dex. For [Ni/Fe] and [Ba/Fe], the star-to-star abundance scatter of the inner halo is consistently smaller than in the outer halo. The [Na/Fe], [Y/Fe], [Ca/Fe], and [Ti/Fe] ratios of both populations show similar means and levels of scatter. Our inner halo population is chemically homogeneous, suggesting that a significant fraction of the Milky Way stellar halo originated from a well-mixed ISM. In contrast, our outer halo population is chemically diverse, suggesting that another significant fraction of the Milky Way stellar halo formed in remote regions where chemical enrichment was dominated by local supernova events. We find no abundance trends with maximum radial distance from the Galactic center or maximum vertical distance from the Galactic disk. We also find no common kinematic signature for groups of metal-poor stars with peculiar abundance patters, such as the alpha-poor stars or stars showing unique neutron-capture enrichment patterns. Several stars and dSph systems with unique abundance patterns spend the majority of their time in the distant regions of the Milky Way stellar halo, suggesting that the true outer halo of the Galaxy may have little resemblance to the local stellar halo.Comment: Accepted for publication in AJ. Full tables available upon reques