Benchmarking GW against exact diagonalization for semi-empirical models

We calculate groundstate total energies and single-particle excitation energies of seven pi conjugated molecules described with the semi-empirical Pariser-Parr-Pople (PPP) model using self-consistent many-body perturbation theory at the GW level and exact diagonalization. For the total energies GW captures around 65% of the groundstate correlation energy. The lowest lying excitations are overscreened by GW leading to an underestimation of electron affinities and ionization potentials by approximately 0.15 eV corresponding to 2.5%. One-shot G_0W_0 calculations starting from Hartree-Fock reduce the screening and improve the low-lying excitation energies. The effect of the GW self-energy on the molecular excitation energies is shown to be similar to the inclusion of final state relaxations in Hartree-Fock theory. We discuss the break down of the GW approximation in systems with short range interactions (Hubbard models) where correlation effects dominate over screening/relaxation effects. Finally we illustrate the important role of the derivative discontinuity of the true exchange-correlation functional by computing the exact Kohn-Sham levels of benzene.Comment: 9 pages, 5 figures, accepted for publication in Phys. Rev.

The age of 47Tuc from self-consistent isochrone fits to colour-magnitude diagrams and the eclipsing member V69

Our aim is to derive a self-consistent age, distance and composition for the globular cluster $47\,$Tucanae ($47\,$Tuc; NGC104). First, we reevaluate the reddening towards the cluster resulting in a nominal $E(B-V)=0.03\pm0.01$ as the best estimate. The $T_{\rm eff}$ of the components of the eclipsing binary member V69 is found to be $5900\pm72$ K from both photometric and spectroscopic evidence. This yields a true distance modulus $(m-M)_0=13.21\pm0.06$(random)$\pm0.03$(systematic) to $47\,$Tuc when combined with existing measurements of V69 radii and luminosity ratio. We then present a new completely self-consistent isochrone fitting method to ground based and $\textit{HST}$ cluster colour-magnitude diagrams and the eclipsing binary member V69. The analysis suggests that the composition of V69, and by extension one of the populations of $47\,$Tuc, is given by [Fe/H]$\sim-0.70$, [O/Fe]$\sim+0.60$, and $Y\sim0.250$ on the solar abundance scale of Asplund, Grevesse & Sauval. However, this depends on the accuracy of the model $T_{\rm eff}$ scale which is 50-75 K cooler than our best estimate but within measurement uncertainties. Our best estimate of the age of $47\,$Tuc is 11.8 Gyr, with firm ($3 \sigma$) lower and upper limits of 10.4 and 13.4 Gyr, respectively, in satisfactory agreement with the age derived from the white dwarf cooling sequence if our determination of the distance modulus is adopted.Comment: 19 pages, 8 figures, accepted for publication in MNRA

The [Y/Mg] clock works for evolved solar metallicity stars

Previously [Y/Mg] has been proven to be an age indicator for solar twins. Here, we investigate if this relation also holds for helium-core-burning stars of solar metallicity. High resolution and high signal-to-noise ratio (S/N) spectroscopic data of stars in the helium-core-burning phase have been obtained with the FIES spectrograph on the NOT 2.56m telescope and the HIRES spectrograph on the Keck I 10 m telescope. They have been analyzed to determine the chemical abundances of four open clusters with close to solar metallicity; NGC 6811, NGC 6819, M67 and NGC 188. The abundances are derived from equivalent widths of spectral lines using ATLAS9 model atmospheres with parameters determined from the excitation and ionization balance of Fe lines. Results from asteroseismology and binary studies were used as priors on the atmospheric parameters, where especially the $\log g$ is determined to much higher precision than what is possible with spectroscopy. It is confirmed that the four open clusters are close to solar metallicity and they follow the [Y/Mg] vs. age trend previously found for solar twins. The [Y/Mg] vs. age clock also works for giant stars in the helium-core burning phase, which vastly increases the possibilities to estimate the age of stars not only in the solar neighborhood, but in large parts of the Galaxy, due to the brighter nature of evolved stars compared to dwarfs.Comment: 5 pages, 3 figures, accepted for publication as a Letter to A&

Computational Design of Chemical Nanosensors: Metal Doped Carbon Nanotubes

We use computational screening to systematically investigate the use of transition metal doped carbon nanotubes for chemical gas sensing. For a set of relevant target molecules (CO, NH3, H2S) and the main components of air (N2, O2, H2O), we calculate the binding energy and change in conductance upon adsorption on a metal atom occupying a vacancy of a (6,6) carbon nanotube. Based on these descriptors, we identify the most promising dopant candidates for detection of a given target molecule. From the fractional coverage of the metal sites in thermal equilibrium with air, we estimate the change in the nanotube resistance per doping site as a function of the target molecule concentration assuming charge transport in the diffusive regime. Our analysis points to Ni-doped nanotubes as candidates for CO sensors working under typical atmospheric conditions

KIC 8410637: a 408-day period eclipsing binary containing a pulsating red giant

Detached eclipsing binaries (dEBs) are ideal targets for accurate measurement of masses and radii of ther component stars. If at least one of the stars has evolved off the main sequence (MS), the masses and radii give a strict constraint on the age of the stars. Several dEBs containing a bright K giant and a fainter MS star have been discovered by the Kepler satellite. The mass and radius of a red giant (RG) star can also be derived from its asteroseismic signal. The parameters determined in this way depend on stellar models and may contain systematic errors. It is important to validate the asteroseismically determined mass and radius with independent methods. This can be done when stars are members of stellar clusters or members of dEBs. KIC 8410637 consists of an RG and an MS star. The aim is to derive accurate masses and radii for both components and provide the foundation for a strong test of the asteroseismic method and the accuracy of the deduced mass, radius and age. We analyse high-resolution spectra from three different spectrographs. We also calculate a fit to the Kepler light curve and use ground-based photometry to determine the flux ratios between the component stars in the BVRI passbands. We measured the masses and radii of the stars in the dEB, and the classical parameters Teff, log g and [Fe/H] from the spectra and ground-based photometry. The RG component of KIC 8410637 is most likely in the core helium-burning red clump phase of evolution and has an age and composition very similar to the stars in the open cluster NGC 6819. The mass of the RG in KIC 8410637 should therefore be similar to the mass of RGs in NGC 6819, thus lending support to the most up-to-date version of the asteroseismic scaling relations. This is the first direct measurement of both mass and radius for an RG to be compared with values for RGs from asteroseismic scaling relations.Comment: Accepted 20.6.2013 for publication in Astronomy and Astrophysic

KIC 4768731: a bright long-period roAp star in theKeplerfield

We report the identification of 61.45 d−1 (711.2 μHz) oscillations, with amplitudes of 62.6 μmag, in KIC 4768731 (HD 225914) using Kepler photometry. This relatively bright (V = 9.17) chemically peculiar star with spectral type A5 Vp SrCr(Eu) has previously been found to exhibit rotational modulation with a period of 5.21 d. Fourier analysis reveals a simple dipole pulsator with an amplitude that has remained stable over a 4-yr time span, but with a frequency that is variable. Analysis of high-resolution spectra yields stellar parameters of Teff = 8100 ± 200 K, log g = 4.0 ± 0.2, [Fe/H] = +0.31 ± 0.24 and v sin i = 14.8 ± 1.6 km s−1. Line profile variations caused by rotation are also evident. Lines of Sr, Cr, Eu, Mg and Si are strongest when the star is brightest, while Y and Ba vary in antiphase with the other elements. The abundances of rare earth elements are only modestly enhanced compared to other roAp stars of similar Teff and log g. Radial velocities in the literature suggest a significant change over the past 30 yr, but the radial velocities presented here show no significant change over a period of 4 yr

The chemical composition of red giants in 47 Tucanae I: Fundamental parameters and chemical abundance patterns

Context: The study of chemical abundance patterns in globular clusters is of key importance to constrain the different candidates for intra-cluster pollution of light elements. Aims: We aim at deriving accurate abundances for a large range of elements in the globular cluster 47 Tucanae (NGC 104) to add new constraints to the pollution scenarios for this particular cluster, expanding the range of previously derived element abundances. Methods: Using tailored 1D LTE atmospheric models together with a combination of equivalent width measurements, LTE, and NLTE synthesis we derive stellar parameters and element abundances from high-resolution, high signal-to-noise spectra of 13 red giant stars near the tip of the RGB. Results: We derive abundances of a total 27 elements (O, Na, Mg, Al, Si, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Y, Zr, Mo, Ru, Ba, La, Ce, Pr, Nd, Eu, Dy). Departures from LTE were taken into account for Na, Al and Ba. We find a mean [Fe/H] = $-0.78\pm0.07$ and $[\alpha/{\rm Fe}]=0.34\pm0.03$ in good agreement with previous studies. The remaining elements show good agreement with the literature, but the inclusion of NLTE for Al has a significant impact on the behaviour of this key element. Conclusions: We confirm the presence of an Na-O anti-correlation in 47 Tucanae found by several other works. Our NLTE analysis of Al shifts the [Al/Fe] to lower values, indicating that this may be overestimated in earlier works. No evidence for an intrinsic variation is found in any of the remaining elements.Comment: 22 pages, 16 figures. Accepted for publication in A&

Anomalous conductance oscillations and half-metallicity in atomic Ag-O chains

Using spin density functional theory we study the electronic and magnetic properties of atomically thin, suspended chains containing silver and oxygen atoms in an alternating sequence. Chains longer than 4 atoms develop a half-metallic ground state implying fully spin polarized charge carriers. The conductances of the chains exhibit weak even-odd oscillations around an anomalously low value of 0.1G_0 (G_0 = 2e^2h) which coincide with the averaged experimental conductance in the long chain limit. The unusual conductance properties are explained in terms of a resonating-chain model which takes the reflection probability and phase-shift of a single bulk-chain interface as the only input. The model also explains the conductance oscillations for other metallic chains.Comment: 5 pages, 4 figure