Long-range excitations in time-dependent density functional theory

Adiabatic time-dependent density functional theory fails for excitations of a heteroatomic molecule composed of two open-shell fragments at large separation. Strong frequency-dependence of the exchange-correlation kernel is necessary for both local and charge-transfer excitations. The root of this is static correlation created by the step in the exact Kohn-Sham ground-state potential between the two fragments. An approximate non-empirical kernel is derived for excited molecular dissociation curves at large separation. Our result is also relevant for the usual local and semi-local approximations for the ground-state potential, as static correlation there arises from the coalescence of the highest occupied and lowest unoccupied orbital energies as the molecule dissociates.Comment: 7 pages, 2 figure

Disentangling Instrumental Features of the 130 GeV Fermi Line

We study the instrumental features of photons from the peak observed at $E_\gamma=130$ GeV in the spectrum of Fermi-LAT data. We use the {\sc sPlots} algorithm to reconstruct -- seperately for the photons in the peak and for background photons -- the distributions of incident angles, the recorded time, features of the spacecraft position, the zenith angles, the conversion type and details of the energy and direction reconstruction. The presence of a striking feature or cluster in such a variable would suggest an instrumental cause for the peak. In the publically available data, we find several suggestive features which may inform further studies by instrumental experts, though the size of the signal sample is too small to draw statistically significant conclusions.Comment: 9 pages, 22 figures; this version includes additional variables, study of stat sensitivity, and modification to the chi-sq calculatio

Flux- and volume-limited groups/clusters for the SDSS galaxies: catalogues and mass estimation

We provide flux-limited and volume-limited galaxy group and cluster catalogues, based on the spectroscopic sample of the SDSS data release 10 galaxies. We used a modified friends-of-friends (FoF) method with a variable linking length in the transverse and radial directions to identify as many realistic groups as possible. The flux-limited catalogue incorporates galaxies down to m_r = 17.77 mag. It includes 588193 galaxies and 82458 groups. The volume-limited catalogues are complete for absolute magnitudes down to M_r = -18.0, -18.5, -19.0, -19.5, -20.0, -20.5, and -21.0; the completeness is achieved within different spatial volumes, respectively. Our analysis shows that flux-limited and volume-limited group samples are well compatible to each other, especially for the larger groups/clusters. Dynamical mass estimates, based on radial velocity dispersions and group extent in the sky, are added to the extracted groups. The catalogues can be accessed via http://cosmodb.to.ee and the Strasbourg Astronomical Data Center (CDS).Comment: 16 pages, 18 figures, 2 tables, accepted for publication in A&

A correlated-polaron electronic propagator: open electronic dynamics beyond the Born-Oppenheimer approximation

In this work we develop a theory of correlated many-electron dynamics dressed by the presence of a finite-temperature harmonic bath. The theory is based on the ab-initio Hamiltonian, and thus well-defined apart from any phenomenological choice of collective basis states or electronic coupling model. The equation-of-motion includes some bath effects non-perturbatively, and can be used to simulate line- shapes beyond the Markovian approximation and open electronic dynamics which are subjects of renewed recent interest. Energy conversion and transport depend critically on the ratio of electron-electron coupling to bath-electron coupling, which is a fitted parameter if a phenomenological basis of many-electron states is used to develop an electronic equation of motion. Since the present work doesn't appeal to any such basis, it avoids this ambiguity. The new theory produces a level of detail beyond the adiabatic Born-Oppenheimer states, but with cost scaling like the Born-Oppenheimer approach. While developing this model we have also applied the time-convolutionless perturbation theory to correlated molecular excitations for the first time. Resonant response properties are given by the formalism without phenomenological parameters. Example propagations with a developmental code are given demonstrating the treatment of electron-correlation in absorption spectra, vibronic structure, and decay in an open system.Comment: 25 pages 7 figure

Environmental impacts on reproductive responses of Pacific walruses (Odobenus rosmarus divergens) and subsistence users of St. Lawrence Island

Thesis (Ph.D.) University of Alaska Fairbanks, 2020An interdisciplinary approach is used in understanding change and resiliency in St. Lawrence Island (SLI) resources and resource users throughout this dissertation. Historically SLI inhabitants have relied on the Pacific walrus (Odobenus rosmarus divergens) for their survival and this resource is still highly valued for cultural and dietary purposes. The responses of Pacific walruses and SLI subsistence users to environmental change was analyzed. In walruses, reproductive capacity was analyzed using an anatomical approach as well as reproductive plasticity which was determined using a physiological approach to characterize their estrus cycle. A suite of anatomical measurements were developed to characterize reproductive capacity of walruses by analyzing ovaries from three distinct time frames during a 35-year period. Reproductive capacity was reduced during time frames when carrying capacity (K) was reached and when large environmental changes occurred in the Bering Sea, including years of very low sea ice extent. Reproductive capacity was high in times when K was lower and harvest levels were greater. Our results explained how perturbations in K and environmental changes may have influenced reproductive capacity of the population in the past. Endocrine techniques were used in ovarian tissues to determine if progesterone and total estrogens are useful indicators of female reproductive status in walruses harvested during the spring hunt. Progesterone and total estrogen concentrations were greater in the reproductive tissues of unbred and pregnant females than postpartum females, however neither hormone could distinguish between pregnant and unbred animals. These results provide the first physiological evidence for pseudopregnancy in this species, rather than a postpartum estrus. Lastly, discussions were held with SLI community members to determine changes in key subsistence resources and community resiliency with regard to food security. Walruses ranked highest among key resources. Stakeholders reported limited access and increased effort to hunt walruses, changes in crab abundance, and increases in commercially exploitable fish stocks. Changes were attributed to loss of sea ice, "bad" weather, and climate change. In order for SLI communities to continue their subsistence-based way of life, inhabitants may need to expand their diet to include less-preferred food items in place of harvested ice-associated species. In conclusion, loss of sea ice and rapid environmental changes in the Bering Sea have the potential to greatly impact walrus reproduction and the marine subsistence way of life that is practiced by SLI stakeholders.Cooperative Institute for Alaska Research, National Oceanic and Atmospheric Administration cooperative agreement NA13OAR4320056 with the University of Alaska, Rasmuson Fisheries Research Center, Resilience and Adaptation Program, the Erich Follman Memorial Student Research Support Scholarship, NSF's EPSCoR Internship, the Smithsonian, North Pacific Research Board Graduate Student Research Award, Coastal Marine Institute/Bureau of Ocean Energy Management and the Marine Mammal Commission (Grant #: MMC19-172)General introduction -- Chapter 1. Pacific walrus (Odobenus rosmarus divergens) reproductive capacity changes in three time frames during 1975-2010 -- Chapter 2. Endocrine profiling of reproductive status and evidence of pseudopregnancy in the Pacific walrus (Odobenus rosmarus divergens) -- Chapter 3. Life without ice: perceptions of environmental impacts on marine resources and subsistence users of St. Lawrence Island -- General conclusions -- References for general introduction and conclusion

Stellar mass map and dark matter distribution in M31

Stellar mass distribution in M31 is estimated using optical and infrared imaging data. Combining the derived stellar mass model with various kinematical data, properties of the DM halo of the galaxy are constrained. SDSS observations through the ugriz filters and the Spitzer imaging at 3.6 microns are used to sample the SED of the galaxy at each imaging pixel. Intrinsic dust extinction effects are taken into account by using far-infrared observations. Synthetic SEDs created with different stellar population synthesis models are fitted to the observed SEDs, providing estimates for the stellar mass surface density. The stellar mass distribution of the galaxy is described with a 3D model consisting of a nucleus, a bulge, a disc, a young disc and a halo component, each following the Einasto density distribution (relations between different functional forms of the Einasto density distribution are given in App. B). By comparing the stellar mass distribution to the observed rotation curve and kinematics of outer globular clusters and satellite galaxies, the DM halo parameters are estimated. Stellar population synthesis models suggest that M31 is dominated by old stars throughout the galaxy. The total stellar mass is (10-15)10^10Msun, 30% of which is in the bulge and 56% in the disc. None of the tested DM distribution models can be falsified on the basis of the stellar matter distribution and the rotation curve of the galaxy. The virial mass of the DM halo is (0.8-1.1)10^12Msun and the virial radius is 189-213kpc, depending on the DM distribution. The central density of the DM halo is comparable to that of nearby dwarf galaxies, low-surface-brightness galaxies and distant massive disc galaxies, thus the evolution of central DM halo properties seems to be regulated by similar processes for a broad range of halo masses, environments, and cosmological epochs.Comment: 11 pages, 13 figures, 6 tables, accepted for publication in Astronomy and Astrophysic

Human Resource Management of US multinationals in Germany and the UK.

This research examines human resource management (HRM) in subsidiaries of US multinational firms (MNCs) operating in the UK and Germany. Together with parallel studies in Ireland and Spain it explores the potential tensions resulting from a transfer of US-type human resource (HR) policies to Europe. Whilst we expected that the liberal market British economy would not provide a major challenge for the transfer of US practices, we foresaw that the more densely institutionalized German business system would constitute a more serious barrier to transfer. This report is based on case studies of four large US MNCs. In all four firms we conducted interviews in the British and German subsidiaries, as well as the US and/or European headquarters, with HR managers, line managers and non-managerial employees. For three substantive issues – diversity management, employee participation and pay – as well as for the processual issue of ‘centralization–decentralization’ this report analyses whether the four US MNCs studied have global policies, how these are transferred to Europe and the extent to which they have to be adapted to the British and German contexts. Our findings support previous research which suggests that HR policies in US MNCs are not only relatively standardised, but also build on US domestic policies. However, the mechanisms of transfer appear to have changed. Whereas in the past, written guidelines, the transfer of home-country employees and extensive reporting seem to have been the major mechanisms employed to ensure that global policies were applied, today HR information systems, regional European headquarters and international teams of HR managers seem to play a more important role. Over the last decade, national subsidiaries in both countries have lost autonomy in HR decision-making. However, this has not been primarily in the form of recentralization towards headquarters, but rather towards the regional level and/or business unit. Turning to substantive issues, as expected, the German institutional environment represents a stronger challenge for US MNCs than the British one. Of particular importance is codetermination which affects all four firms and which in at least three of them exerts pressure on local management to adjust global polices to local conditions. However, in most cases the observed deviations were only marginal. Similarly, the German system of multi-employer bargaining does not constitute a major hurdle for US MNCs seeking to apply global practices. Although in general German host-country pressures were stronger than those in the UK, we found that UK management was able to use its role of interpreter of the local environment to force some adaptation of global policies, particularly in the substantive area of diversity management, suggesting that the extent to which local adaptation occurs is not entirely dependent on the strength of employment-relations institutions in the host country. Regarding practical implications, our research points firmly to the limits of global policies. With their knowledge of the local context subsidiary-level managers can and should have some freedom to adapt global policies to the local context. At least in Germany they have an additional role, as they have to manage a complex institutional environment. The system of collective bargaining and codetermination fosters collective HR policies that are often incompatible with the more individualistic global policies pursued by US MNCs. Nevertheless, as the case studies show, US MNCs are able to manage these institutions in such a way that the need for adaptation is minimized. This process of institutional arbitrage tends to be performed by local managers with a deep knowledge of the hostenvironment

Shaping the BRCAness mutational landscape by alternative double-strand break repair, replication stress and mitotic aberrancies

Tumours with mutations in the BRCA1/BRCA2 genes have impaired double-stranded DNA break repair, compromised replication fork protection and increased sensitivity to replication blocking agents, a phenotype collectively known as 'BRCAness'. Tumours with a BRCAness phenotype become dependent on alternative repair pathways that are error-prone and introduce specific patterns of somatic mutations across the genome. The increasing availability of next-generation sequencing data of tumour samples has enabled identification of distinct mutational signatures associated with BRCAness. These signatures reveal that alternative repair pathways, including Polymerase θ-mediated alternative end-joining and RAD52-mediated single strand annealing are active in BRCA1/2-deficient tumours, pointing towards potential therapeutic targets in these tumours. Additionally, insight into the mutations and consequences of unrepaired DNA lesions may also aid in the identification of BRCA-like tumours lacking BRCA1/BRCA2 gene inactivation. This is clinically relevant, as these tumours respond favourably to treatment with DNA-damaging agents, including PARP inhibitors or cisplatin, which have been successfully used to treat patients with BRCA1/2-defective tumours. In this review, we aim to provide insight in the origins of the mutational landscape associated with BRCAness by exploring the molecular biology of alternative DNA repair pathways, which may represent actionable therapeutic targets in in these cells