Entanglement Measures for Single- and Multi-Reference Correlation Effects

Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or multi-reference nature of electronic structures as well as of the dominant contributions to the correlation energy can facilitate the decision regarding the optimum quantum chemical method of choice. We propose concepts from quantum information theory as orbital entanglement measures that allow us to evaluate the single- and multi-reference character of any molecular structure in a given orbital basis set. By studying these measures we can detect possible artifacts of small active spaces.Comment: 14 pages, 4 figure

Ground State of the Quasi-1D \bvs\ resolved by Resonant Magnetic X-ray Scattering

Resonant-magnetic x-ray scattering (RMXS) near the vanadium $L_{2,3}$-absorption edges has been used to investigate the low temperature magnetic structure of high quality \bvs\ single crystals. Below $T_N$ = 31 K, the strong resonance revealed a triple-incommensurate magnetic ordering at wave vector (0.226 0.226 $\xi$) in the hexagonal notation, with $\xi$ = 0.033. The simulations of the experimental RMXS spectra with a time-dependent density functional theory indicate an antiferromagnetic order with the spins polarized along $a$ in the monoclinic structure.Comment: 4 pages, 4 figures, submitted to Phys. Rev. Let

Comments on alternative calculations of the broadening of spectral lines of neutral sodium by H-atom collisions

With the exception of the sodium D-lines recent calculations of line broadening cross-sections for several multiplets of sodium by Leininger et al (2000) are in substantial disagreement with cross-sections interpolated from the tables of Anstee and O'Mara (1995) and Barklem and O'Mara (1997). The discrepancy is as large as a factor of three for the 3p-4d multiplet. The two theories are tested by using the results of each to synthesize lines in the solar spectrum. It is found that generally the data from the theory of Anstee, Barklem and O'Mara produce the best match to the observed solar spectrum. It is found, using a simple model for reflection of the optical electron by the potential barrier between the two atoms, that the reflection coefficient is too large for avoided crossings with the upper states of subordinate lines to contribute to line broadening, supporting the neglect of avoided ionic crossings by Anstee, Barklem and O'Mara for these lines. The large discrepancies between the two sets of calculations is a result of an approximate treatment of avoided ionic crossings for these lines by Leininger et al (2000).Comment: 18 pages, 5 ps figures included, to appear in J Phys B: At. Mol. Opt. Phy

Cohesive properties of alkali halides

We calculate cohesive properties of LiF, NaF, KF, LiCl, NaCl, and KCl with ab-initio quantum chemical methods. The coupled-cluster approach is used to correct the Hartree-Fock crystal results for correlations and to systematically improve cohesive energies, lattice constants and bulk moduli. After inclusion of correlations, we recover 95-98 % of the total cohesive energies. The lattice constants deviate from experiment by at most 1.1 %, bulk moduli by at most 8 %. We also find good agreement for spectroscopic properties of the corresponding diatomic molecules.Comment: LaTeX, 10 pages, 1 figure, accepted by Phys. Rev.

BaVS3_3 probed by V L edge X-ray absorption spectroscopy

Polarization dependent vanadium L edge X-ray absorption spectra of BaVS$_3$ single crystals are measured in the four phases of the compound. The difference between signals with the polarization \textbf{E}$\perp$\textbf{c} and \textbf{E}$\parallel$\textbf{c} (linear dichroism) changes with temperature. Besides increasing intensity of one of the maxima, a new structure appears in the pre-edge region below the metal-insulator transition. More careful examination brings to light that the changes start already with pretransitional charge density wave fluctuations. Simple symmetry analysis suggests that the effect is related to rearrangements in $E_{g}$ and $A_{1g}$ states, and is compatible with the formation of four inequivalent V sites along the V-S chain.Comment: 6 pages, 6 figure

'In-ger-land, In-ger-land, In-ger-land! : exploring the impact of soccer on the sense of belonging of those seeking asylum in the UK

Utilising research conducted in Sheffield (UK) with people seeking asylum,this article explores the ways in which soccer might be used to create a sense of belonging in the host country. It explores participant feelings about soccer and its potential to alleviate the pressures that the status of being an ‘asylum seeker’ brings. The ways in which soccer may play a role in the identity formation of those seeking asylum is considered in relation to both self-identity and the perceptions of others. The findings of this exploratory study suggest that the various ways of interacting with soccer can provide participants with a sense of control, identity and belonging

Prevalence and Genetic Characterization of Pertactin-Deficient Bordetella pertussis in Japan

The adhesin pertactin (Prn) is one of the major virulence factors of Bordetella pertussis, the etiological agent of whooping cough. However, a significant prevalence of Prn-deficient (Prn−) B. pertussis was observed in Japan. The Prn− isolate was first discovered in 1997, and 33 (27%) Prn− isolates were identified among 121 B. pertussis isolates collected from 1990 to 2009. Sequence analysis revealed that all the Prn− isolates harbor exclusively the vaccine-type prn1 allele and that loss of Prn expression is caused by 2 different mutations: an 84-bp deletion of the prn signal sequence (prn1ΔSS, n = 24) and an IS481 insertion in prn1 (prn1::IS481, n = 9). The frequency of Prn− isolates, notably those harboring prn1ΔSS, significantly increased since the early 2000s, and Prn− isolates were subsequently found nationwide. Multilocus variable-number tandem repeat analysis (MLVA) revealed that 24 (73%) of 33 Prn− isolates belong to MLVA-186, and 6 and 3 Prn− isolates belong to MLVA-194 and MLVA-226, respectively. The 3 MLVA types are phylogenetically closely related, suggesting that the 2 Prn− clinical strains (harboring prn1ΔSS and prn1::IS481) have clonally expanded in Japan. Growth competition assays in vitro also demonstrated that Prn− isolates have a higher growth potential than the Prn+ back-mutants from which they were derived. Our observations suggested that human host factors (genetic factors and immune status) that select for Prn− strains have arisen and that Prn expression is not essential for fitness under these conditions

The Collective Action Problem: Within-Group Cooperation and Between-Group Competition in a Repeated Rent-Seeking Game

This paper analyzes the ability of group members to cooperate in rent-seeking activities in a context of between-group competition. For this purpose, we develop an infinitely repeated rent-seeking game between two groups of different size. We first investigate Nash reversion strategies to support cooperative behavior in a given group before analyzing double-edge trigger strategies which have the property that cheating on the cooperative agreement in a given group is followed by non-cooperation in this group and cooperation in the rival group. The main conclusion is that the set of parameters for which cooperation can be sustained within the larger group as a subgame perfect outcome is as large as that for which cooperation can be sustained in the smaller group. Hence, in contrast with Olson’s (1965) celebrated thesis but in accordance with many informal and formal observations, the larger group is as effective as the smaller group in furthering its interest

Intersection form, laminations and currents on free groups

Let $F_N$ be a free group of rank $N\ge 2$, let $\mu$ be a geodesic current on $F_N$ and let $T$ be an $\mathbb R$-tree with a very small isometric action of $F_N$. We prove that the geometric intersection number $$ is equal to zero if and only if the support of $\mu$ is contained in the dual algebraic lamination $L^2(T)$ of $T$. Applying this result, we obtain a generalization of a theorem of Francaviglia regarding length spectrum compactness for currents with full support. As another application, we define the notion of a \emph{filling} element in $F_N$ and prove that filling elements are "nearly generic" in $F_N$. We also apply our results to the notion of \emph{bounded translation equivalence} in free groups.Comment: revised version, to appear in GAF

Molecular analysis of enrichment cultures of ammonia oxidizers from the Salar de Huasco, a high altitude saline wetland in northern Chile

We analyzed enrichment cultures of ammonia-oxidizing bacteria (AOB) collected from different areas of Salar de Huasco, a high altitude, saline, pH-neutral water body in the Chilean Altiplano. Samples were inoculated into mineral media with 10 mM NH4+ at five different salt concentrations (10, 200, 400, 800 and 1,400 mM NaCl). Low diversity (up to three phylotypes per enrichment) of beta-AOB was detected using 16S rDNA and amoA clone libraries. Growth of beta-AOB was only recorded in a few enrichment cultures and varied according to site or media salinity. In total, five 16S rDNA and amoA phylotypes were found which were related to Nitrosomonas europaea/Nitrosococcus mobilis, N. marina and N. communis clusters. Phylotype 1-16S was 97% similar with N. halophila, previously isolated from Mongolian soda lakes, and phylotypes from amoA sequences were similar with yet uncultured beta-AOB from different biofilms. Sequences related to N. halophila were frequently found at all salinities. Neither gamma-AOB nor ammonia-oxidizing Archaea were recorded in these enrichment cultures