Calculation of valence electron momentum densities using the projector augmented-wave method

We present valence electron Compton profiles calculated within the density-functional theory using the all-electron full-potential projector augmented-wave method (PAW). Our results for covalent (Si), metallic (Li, Al) and hydrogen-bonded ((H_2O)_2) systems agree well with experiments and computational results obtained with other band-structure and basis set schemes. The PAW basis set describes the high-momentum Fourier components of the valence wave functions accurately when compared with other basis set schemes and previous all-electron calculations.Comment: Submitted to Journal of Physics and Chemistry of Solids on September 17 2004. Revised version submitted on December 13 200

Small representations of finite classical groups

Finite group theorists have established many formulas that express interesting properties of a finite group in terms of sums of characters of the group. An obstacle to applying these formulas is lack of control over the dimensions of representations of the group. In particular, the representations of small dimensions tend to contribute the largest terms to these sums, so a systematic knowledge of these small representations could lead to proofs of important conjectures which are currently out of reach. Despite the classification by Lusztig of the irreducible representations of finite groups of Lie type, it seems that this aspect remains obscure. In this note we develop a language which seems to be adequate for the description of the "small" representations of finite classical groups and puts in the forefront the notion of rank of a representation. We describe a method, the "eta correspondence", to construct small representations, and we conjecture that our construction is exhaustive. We also give a strong estimate on the dimension of small representations in terms of their rank. For the sake of clarity, in this note we describe in detail only the case of the finite symplectic groups.Comment: 18 pages, 9 figures, accepted for publications in the proceedings of the conference on the occasion of Roger Howe's 70th birthday (1-5 June 2015, Yale University, New Haven, CT

Association of FCGR2A and FCGR2A-FCGR3A haplotypes with susceptibility to giant cell arteritis

The Fc gamma receptors have been shown to play important roles in the initiation and regulation of many immunological and inflammatory processes and to amplify and refine the immune response to an infection. We have investigated the hypothesis that polymorphism within the FCGR genetic locus is associated with giant cell arteritis (GCA). Biallelic polymorphisms in FCGR2A, FCGR3A, FCGR3B and FCGR2B were examined for association with biopsy-proven GCA (n = 85) and healthy ethnically matched controls (n = 132) in a well-characterised cohort from Lugo, Spain. Haplotype frequencies and linkage disequilibrium (D') were estimated across the FCGR locus and a model-free analysis performed to determine association with GCA. There was a significant association between FCGR2A-131RR homozygosity (odds ratio (OR) 2.10, 95% confidence interval (CI) 1.12 to 3.77, P = 0.02, compared with all others) and carriage of FCGR3A-158F (OR 3.09, 95% CI 1.10 to 8.64, P = 0.03, compared with non-carriers) with susceptibility to GCA. FCGR haplotypes were examined to refine the extent of the association. The haplotype showing the strongest association with GCA susceptibility was the FCGR2A-FCGR3A 131R-158F haplotype (OR 2.84, P = 0.01 for homozygotes compared with all others). There was evidence of a multiplicative joint effect between homozygosity for FCGR2A-131R and HLA-DRB1*04 positivity, consistent with both of these two genetic factors contributing to the risk of disease. The risk of GCA in HLA-DRB1*04 positive individuals homozygous for the FCGR2A-131R allele is increased almost six-fold compared with those with other FCGR2A genotypes who are HLA-DRB1*04 negative. We have demonstrated that FCGR2A may contribute to the 'susceptibility' of GCA in this Spanish population. The increased association observed with a FCGR2A-FCGR3A haplotype suggests the presence of additional genetic polymorphisms in linkage disequilibrium with this haplotype that may contribute to disease susceptibility. These findings may ultimately provide new insights into disease pathogenesis

FcγRIIIa Expression on Monocytes in Rheumatoid Arthritis: Role in Immune-Complex Stimulated TNF Production and Non-Response to Methotrexate Therapy

OBJECTIVE:The expression of FcγRIIIa/CD16 may render monocytes targets for activation by IgG-containing immune complexes (IC). We investigated whether FcγRIIIa/CD16 was upregulated in rheumatoid arthritis (RA), associated with TNF production in response to IC-stimulation, and if this predicted response to methotrexate therapy. METHODS:FcγRIIIa/CD16 expression on CD14(low) and CD14++ monocytes was measured by flow cytometry in healthy controls and RA patients (early and long-standing disease). Intracellular TNF-staining was carried out after in vitro LPS or heat-aggregated immunoglobulin (HAG) activation. FcγRIIIa/CD16 expression pre- and post-steroid/methotrexate treatment was examined. RESULTS:Increased FcγRIIIa/CD16 expression on CD14++ monocytes in long-standing RA patients compared to controls was demonstrated (p = 0.002) with intermediate levels in early-RA patients. HAG-induced TNF-production in RA patients was correlated with the percentage of CD14++ monocytes expressing FcγRIIIa/CD16 (p<0.001). The percentage of CD14++ monocytes expressing FcγRIIIa/CD16 at baseline in early DMARD-naïve RA patients was negatively correlated with DAS28-ESR improvement 14-weeks post-methotrexate therapy (p = 0.003) and was significantly increased in EULAR non-responders compared to moderate (p = 0.01) or good responders (p = 0.003). FcγRIIIa/CD16 expression was not correlated with age, presence of systemic inflammation or autoantibody titers. CONCLUSION:Increased FcγRIIIa/CD16 expression on CD14++ monocytes in RA may result in a cell that has increased responsiveness to IC-stimulation. This monocyte subset may contribute to non-response to methotrexate therapy

Dimensions of professional competences for interventions towards sustainability

This paper investigates sustainability competences through the eyes of professional practitioners in the field of sustainability and presents empirical data that have been created using an action research approach. The design of the study consists of two workshops, in which professional practitioners in interaction with each other and the facilitators are invited to explore and reflect on the specific knowledge, skills, attitudes and behaviours necessary to conduct change processes successfully towards sustainability in a variety of business and professional contexts. The research focuses on the competences associated with these change processes to devise, propose and conduct appropriate interventions that address sustainability issues. Labelled ‘intervention competence’, this ability comprises an interlocking set of knowledge, skills, attitudes and behaviours that include: appreciating the importance of (trying to) reaching decisions or interventions; being able to learn from lived experience of practice and to connect such learning to one’s own scientific knowledge; being able to engage in political-strategic thinking, deliberations and actions, related to different perspectives; the ability for showing goal-oriented, adequate action; adopting and communicating ethical practices during the intervention process; being able to cope with the degree of complexity, and finally being able to translate stakeholder diversity into collectively produced interventions (actions) towards sustainability. Moreover, this competence has to be practised in contexts of competing values, non-technical interests and power relations. The article concludes with recommendations for future research and practice

Supercharacters, symmetric functions in noncommuting variables (extended abstract)

International audienceWe identify two seemingly disparate structures: supercharacters, a useful way of doing Fourier analysis on the group of unipotent uppertriangular matrices with coefficients in a finite field, and the ring of symmetric functions in noncommuting variables. Each is a Hopf algebra and the two are isomorphic as such. This allows developments in each to be transferred. The identification suggests a rich class of examples for the emerging field of combinatorial Hopf algebras.Nous montrons que deux structures en apparence bien différentes peuvent être identifiées: les super-caractères, qui sont un outil commode pour faire de l'analyse de Fourier sur le groupe des matrices unipotentes triangulaires supérieures à coefficients dans un corps fini, et l'anneau des fonctions symétriques en variables non-commutatives. Ces deux structures sont des algèbres de Hopf isomorphes. Cette identification permet de traduire dans une structure les dévelopements conçus pour l'autre, et suggère de nombreux exemples dans le domaine nouveau des algèbres de Hopf combinatoires

The upper triangular algebra loop of degree 44

summary:A natural loop structure is defined on the set $U_4$ of unimodular upper-triangular matrices over a given field. Inner mappings of the loop are computed. It is shown that the loop is non-associative and nilpotent, of class 3. A detailed listing of the loop conjugacy classes is presented. In particular, one of the loop conjugacy classes is shown to be properly contained in a superclass of the corresponding algebra group