One-electron self-interaction error and its relationship to geometry and higher orbital occupation

Density Functional Theory (DFT) sees prominent use in computational chemistry and physics, however, problems due to the self-interaction error (SIE) pose additional challenges to obtaining qualitatively correct results. An unphysical energy an electron exerts on itself, the SIE impacts most practical DFT calculations. We conduct an in-depth analysis of the one-electron SIE in which we replicate delocalization effects for simple geometries. We present a simple visualization of such effects, which may help in future qualitative analysis of the one-electron SIE. By increasing the number of nuclei in a linear arrangement, the SIE increases dramatically. We also show how molecular shape impacts the SIE. Two and three dimensional shapes show an even greater SIE stemming mainly from the exchange functional with some error compensation from the one-electron error, which we previously defined [Phys. Chem. Chem. Phys. 22, 15805 (2020)]. Most tested geometries are affected by the functional error, while some suffer from the density error. For the latter we establish a potential connection with electrons being unequally delocalized by the DFT methods. We also show how the the SIE increases if electrons occupy higher-lying atomic orbitals; seemingly one-electron SIE free methods in a ground are no longer SIE free in excited states, which is an important insight for some popular, non-empirical DFAs. We conclude that the erratic behavior of the SIE in even the simplest geometries shows that robust density functional approximations are needed. Our test systems can be used as a future benchmark or contribute towards DFT development

Morphologically-Identified Merging Galaxies in the SWIRE Fields

We investigate the evolutional and environmental effects on star formation efficiency for more than 400 merging galaxies. The ~400 merging systems, with photometric redshifts smaller than 0.7, are obtained from a catalog of ~15000 morphologically identified merging galaxies derived from observations of the Canada-France-Hawaii Telescope. We also obtained the IR data of the merging galaxies from the Spitzer Wide-area InfraRed Extragalactic Survey (SWIRE). The redshift differences \Delta z between the member galaxies of these merging pairs show a large distribution with 0 < \Delta z < 0.4. We divide our merging pairs into two sub-samples with \Delta z 0.05 for further analyses. We find a statistically significant anti-correlation between the specific star formation rate (SSFR) and the separation of the merging galaxies for both sub-samples. Our analyses also show that although most of the merging systems do have enhanced star formation activity, only very rare ones display extremely high SFRs. Additionally, the SSFR of the merging galaxies also decreases when the magnitude difference between two member galaxies becomes large. However, we find that for the merging pairs with large luminosity contrast, the fainter components show higher SSFR than the brighter ones. Finally, there is a higher fraction of gas-poor mergers in galaxy clusters, and the SSFR of gas-rich mergers is reduced in cluster environments.Comment: 32 pages, 12 figures and 7 tables; accepted for publication in Ap

Enabling a High Throughput Real Time Data Pipeline for a Large Radio Telescope Array with GPUs

The Murchison Widefield Array (MWA) is a next-generation radio telescope currently under construction in the remote Western Australia Outback. Raw data will be generated continuously at 5GiB/s, grouped into 8s cadences. This high throughput motivates the development of on-site, real time processing and reduction in preference to archiving, transport and off-line processing. Each batch of 8s data must be completely reduced before the next batch arrives. Maintaining real time operation will require a sustained performance of around 2.5TFLOP/s (including convolutions, FFTs, interpolations and matrix multiplications). We describe a scalable heterogeneous computing pipeline implementation, exploiting both the high computing density and FLOP-per-Watt ratio of modern GPUs. The architecture is highly parallel within and across nodes, with all major processing elements performed by GPUs. Necessary scatter-gather operations along the pipeline are loosely synchronized between the nodes hosting the GPUs. The MWA will be a frontier scientific instrument and a pathfinder for planned peta- and exascale facilities.Comment: Version accepted by Comp. Phys. Com

Far-Infrared Properties of Spitzer-selected Luminous Starbursts

We present SHARC-2 350 micron data on 20 luminous z ~ 2 starbursts with S(1.2mm) > 2 mJy from the Spitzer-selected samples of Lonsdale et al. and Fiolet et al. All the sources were detected, with S(350um) > 25 mJy for 18 of them. With the data, we determine precise dust temperatures and luminosities for these galaxies using both single-temperature fits and models with power-law mass--temperature distributions. We derive appropriate formulae to use when optical depths are non-negligible. Our models provide an excellent fit to the 6um--2mm measurements of local starbursts. We find characteristic single-component temperatures T1 ~ 35.5+-2.2 K and integrated infrared (IR) luminosities around 10^(12.9+-0.1) Lsun for the SWIRE-selected sources. Molecular gas masses are estimated at 4 x 10^(10) Msun, assuming kappa(850um)=0.15 m^2/kg and a submillimeter-selected galaxy (SMG)-like gas-to-dust mass ratio. The best-fit models imply >~2 kpc emission scales. We also note a tight correlation between rest-frame 1.4 GHz radio and IR luminosities confirming star formation as the predominant power source. The far-IR properties of our sample are indistinguishable from the purely submillimeter-selected populations from current surveys. We therefore conclude that our original selection criteria, based on mid-IR colors and 24 um flux densities, provides an effective means for the study of SMGs at z ~ 1.5--2.5.Comment: 13 pages, 4 figures, edited to match published version in ApJ 717, 29-39 (2010

The infrared compactness-temperature relation for quiescent and starburst galaxies

IRAS observations show the existence of a correlation between the infrared luminosity Lir and dust temperature Td in star-forming galaxies, in which larger Lir leads to higher dust temperature. The Lir-Td relation is commonly seen as reflecting the increase in dust temperature in galaxies with higher star formation rate. Even though the correlation shows a significant amount of dispersion, a unique relation has been commonly used to construct spectral energy distributions of galaxies in distant universe studies, such as source number counting or photometric redshift determination. In this work, we introduce a new parameter, namely the size of the star-forming region Rir and lay out the empirical and modelled relation between the global parameters Lir, Td and Rir of IR-bright non-AGN galaxies. IRAS 60-to-100um color is used as a proxy for the dust temperature and the 1.4GHz radio contiuum emission for the infrared spatial distribution. The analysis has been carried out on two samples. The first one is made of the galaxies from the 60um flux-limited IRAS Revised Bright Galaxy Samples which have a reliable RC size estimate from the VLA follow-ups of the IRAS Bright Galaxy Samples. The second is made of the sources from the 170um ISOPHOT Serendipity Sky Survey which are resolved by the NVSS or FIRST surveys. We show that the dispersion in the Lir-Td diagram can be reduced to a relation between the infrared surface brightness and the dust temperature, a relation that spans 5 orders of magnitude in surface brightness. We explored the physical processes giving rise to the Sir-Td relation, and show that it can be derived from the Schmidt law, which relates the star formation rate to the gas surface density.Comment: 13 pages, 7 figures, accepted for publication in A&

Mid-infrared spectroscopy of infrared-luminous galaxies at z~0.5-3

We present results on low-resolution mid-infrared (MIR) spectra of 70 infrared-luminous galaxies obtained with the Infrared Spectrograph (IRS) onboard Spitzer. We selected sources from the European Large Area Infrared Survey (ELAIS) with S15 > 0.8 mJy and photometric or spectroscopic z > 1. About half of the sample are QSOs in the optical, while the remaining sources are galaxies, comprising both obscured AGN and starbursts. We classify the spectra using well-known infrared diagnostics, as well as a new one that we propose, into three types of source: those dominated by an unobscured AGN (QSOs), obscured AGN, and starburst-dominated sources. Starbursts concentrate at z ~ 0.6-1.0 favored by the shift of the 7.7-micron PAH band into the selection 15 micron band, while AGN spread over the 0.5 < z < 3.1 range. Star formation rates (SFR) are estimated for individual sources from the luminosity of the PAH features. An estimate of the average PAH luminosity in QSOs and obscured AGN is obtained from the composite spectrum of all sources with reliable redshifts. The estimated mean SFR in the QSOs is 50-100 Mo yr^-1, but the implied FIR luminosity is 3-10 times lower than that obtained from stacking analysis of the FIR photometry, suggesting destruction of the PAH carriers by energetic photons from the AGN. The SFR estimated in obscured AGN is 2-3 times higher than in QSOs of similar MIR luminosity. This discrepancy might not be due to luminosity effects or selection bias alone, but could instead indicate a connection between obscuration and star formation. However, the observed correlation between silicate absorption and the slope of the near- to mid-infrared spectrum is compatible with the obscuration of the AGN emission in these sources being produced in a dust torus.Comment: 32 pages, 24 figures, 15 tables, accepted for publication in MNRA

FIRBACK IV: Towards the nature of the 170microns source population

We present a detailed study of the brighter ($> 4\sigma$ detections) sources in the 170$\mu$m FIRBACK northern N1 ISO survey, with the help of complementary data in the optical, radio, and mid-IR domain. For 82% of them, an optical galaxy counterpart is identified, either as the unique source of the IR emission, or as part of a multiple identification. With less than 15% of AGNs, these sources are essentially local, moderate starbursters with a dominating cold dust component. and represent a population of cold galaxies rather neglected up to now. Their colours do not match those of the far-IR Cosmic IR Background (CIB), to which they contribute less than 5%. The bulk of the sources contributing to the CIB is thus to be searched for in more distant galaxies, possibly counterparts of the fainter FIRBACK sources still under study. These bright, local, galaxies however play an important role in the evolution of IR galaxies: they dominate the number counts at high 170 $\mu$m fluxes, and represent half of the contribution at 250 mJy. Although not particularly massive (typically M*), they form more stars than a typical spiral galaxy and many are bulge dominated, that could represent the remnant of a former merger. The fainter part of this population may represent the missing link with the higher-z sources found in sub-mm observations.Comment: 40 pages, 10 figures, accepted for publication in Astronomy & Astrophysic

Similarities between stratum corneum basic protein and histidine-rich protein II from newborn rat epidermis

The stratum corneum basic protein and histidine-rich protein II were each isolated from newborn rat epidermis and compared by biochemical and immunologic methods. The proteins were indistinguishable by immunodiffusion using antiserum elicited to either protein. The migration of the proteins on SDS-polyacrylamide gel electrophoresis was identical giving a molecular weight of 49 000. These proteins, which have similar but unusual amino acid compositions, give very similar tryptic peptide maps. Both proteins aggregate with keratin filaments to form macrofibrils. These results suggest that histidine-rich protein II and stratum corneum basic protein are the same protein. We suggest that this protein be called histidine-rich basic protein.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/24422/1/0000693.pd

Galaxy Colours in the AKARI Deep SEP Survey

We investigate the segregation of the extragalactic population via colour criteria to produce an efficient and inexpensive methodology to select specific source populations as a function of far-infrared flux. Combining galaxy evolution scenarios and a detailed spectral library of galaxies, we produce simulated catalogues incorporating segregation of the extragalactic population into component types (Normal, star-forming, AGN) via color cuts. As a practical application we apply our criteria to the deepest survey to be undertaken in the far-infrared with the AKARI (formerly ASTRO-F) satellite. Using the far-infrared wavebands of the Far-Infrared Surveyor (FIS, one of the focal-plane instruments on AKARI) we successfully segregate the normal, starburst and ULIRG populations. We also show that with additional MIR imaging from AKARI's Infrared Camera (IRC), significant contamination and/or degeneracy can be further decreased and show a particular example of the separation of cool normal galaxies and cold ULIRG sources. We conclude that our criteria provide an efficient means of selecting source populations (including rare luminous objects) and produce colour-segregated source counts without the requirement of time intensive ground-based follow up to differentiate between the general galaxy population.Comment: Accepted for publication in Advances in Space Research. COSPAR, Beijing, 2006, E1.6 Advances in FIR and Submillimeter Astrophysics. (13 pages, 2 colour figures