Symmetry Breaking of Relativistic Multiconfiguration Methods in the Nonrelativistic Limit

The multiconfiguration Dirac-Fock method allows to calculate the state of relativistic electrons in atoms or molecules. This method has been known for a long time to provide certain wrong predictions in the nonrelativistic limit. We study in full mathematical details the nonlinear model obtained in the nonrelativistic limit for Be-like atoms. We show that the method with sp+pd configurations in the J=1 sector leads to a symmetry breaking phenomenon in the sense that the ground state is never an eigenvector of L^2 or S^2. We thereby complement and clarify some previous studies.Comment: Final version, to appear in Nonlinearity. Nonlinearity (2010) in pres

Revisiting the Rigidly Rotating Magnetosphere model for sigma Ori E. I. Observations and Data Analysis

We have obtained 18 new high-resolution spectropolarimetric observations of the B2Vp star sigma Ori E with both the Narval and ESPaDOnS spectropolarimeters. The aim of these observations is to test, with modern data, the assumptions of the Rigidly Rotating Magnetosphere (RRM) model of Townsend & Owocki (2005), applied to the specific case of sigma Ori E by Townsend et al. (2005). This model includes a substantially offset dipole magnetic field configuration, and approximately reproduces previous observational variations in longitudinal field strength, photometric brightness, and Halpha emission. We analyze new spectroscopy, including H I, He I, C II, Si III and Fe III lines, confirming the diversity of variability in photospheric lines, as well as the double S-wave variation of circumstellar hydrogen. Using the multiline analysis method of Least-Squares Deconvolution (LSD), new, more precise longitudinal magnetic field measurements reveal a substantial variance between the shapes of the observed and RRM model time-varying field. The phase resolved Stokes V profiles of He I 5876 A and 6678 A lines are fit poorly by synthetic profiles computed from the magnetic topology assumed by Townsend et al. (2005). These results challenge the offset dipole field configuration assumed in the application of the RRM model to sigma Ori E, and indicate that future models of its magnetic field should also include complex, higher-order components.Comment: 13 pages, 8 figures. Accepted for publication in MNRA

Emergence of Bulk CsCl Structure in (CsCl)nCs+ Cluster Ions

The emergence of CsCl bulk structure in (CsCl)nCs+ cluster ions is investigated using a mixed quantum-mechanical/semiempirical theoretical approach. We find that rhombic dodecahedral fragments (with bulk CsCl symmetry) are more stable than rock-salt fragments after the completion of the fifth rhombic dodecahedral atomic shell. From this size (n=184) on, a new set of magic numbers should appear in the experimental mass spectra. We also propose another experimental test for this transition, which explicitely involves the electronic structure of the cluster. Finally, we perform more detailed calculations in the size range n=31--33, where recent experimental investigations have found indications of the presence of rhombic dodecahedral (CsCl)32Cs+ isomers in the cluster beams.Comment: LaTeX file. 6 pages and 4 pictures. Accepted for publication in Phys. Rev.

Correlation effects in MgO and CaO: Cohesive energies and lattice constants

A recently proposed computational scheme based on local increments has been applied to the calculation of correlation contributions to the cohesive energy of the CaO crystal. Using ab-initio quantum chemical methods for evaluating individual increments, we obtain 80% of the difference between the experimental and Hartree-Fock cohesive energies. Lattice constants corrected for correlation effects deviate by less than 1% from experimental values, in the case of MgO and CaO.Comment: LaTeX, 4 figure

Forward looking analysis : investigating how individuals 'do' foresight and make sense of the future

The purpose of this paper is to contribute to the growing field of foresight process theory. Scanning the environment and assessing uncertainty are among the most important managerial activities in strategizing and decision-making. Although their significance in the strategy process is well documented, there is limited research on how uncertainty captured is analysed and interpreted by individuals without any formalised processes in order to anticipate the future. This paper examines how analysts from a professional service company, which specialises in forward-looking analysis, develop foresight, and how they determine the potential impact of their judgements. Within this in-depth inductive case study, firstly we explore forward-looking analysis as a foresight process. Secondly, we investigate how sensemaking takes place within forward-looking analysis. Thirdly, we advance the knowledge on the relationship between foresight and sensemaking; and specifically we show with empirical evidence that prospective sensemaking can be both ‘future perfect’ (Weickian) and ‘future oriented’ (post-Weickian)

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.

Inhibition of N1-Src kinase by a specific SH3 peptide ligand reveals a role for N1-Src in neurite elongation by L1-CAM

In the mammalian brain the ubiquitous tyrosine kinase, C-Src, undergoes splicing to insert short sequences in the SH3 domain to yield N1- and N2-Src. We and others have previously shown that the N-Srcs have altered substrate specificity and kinase activity compared to C-Src. However, the exact functions of the N-Srcs are unknown and it is likely that N-Src signalling events have been misattributed to C-Src because they cannot be distinguished by conventional Src inhibitors that target the kinase domain. By screening a peptide phage display library, we discovered a novel ligand (PDN1) that targets the unique SH3 domain of N1-Src and inhibits N1-Src in cells. In cultured neurons, PDN1 fused to a fluorescent protein inhibited neurite outgrowth, an effect that was mimicked by shRNA targeting the N1-Src microexon. PDN1 also inhibited L1-CAM-dependent neurite elongation in cerebellar granule neurons, a pathway previously shown to be disrupted in Src(−/−) mice. PDN1 therefore represents a novel tool for distinguishing the functions of N1-Src and C-Src in neurons and is a starting point for the development of a small molecule inhibitor of N1-Src

The effectiveness of a fertility awareness based method to avoid pregnancy in relation to a couple’s sexual behavior during the fertile time: a prospective longitudinal study

BACKGROUND: The efficacy of fertility awareness based (FAB) methods of family planning is critically reviewed. The objective was to investigate the efficacy and the acceptability of the symptothermal method (STM), a FAB method that uses two indicators of fertility, temperature and cervical secretions observation. This paper will recommend a more suitable approach to measure the efficacy. METHODS: Since 1985, an ongoing prospective observational longitudinal cohort study has been conducted in Germany. Women are asked to submit their menstrual cycle charts that record daily basal body temperature, cervical secretion observations and sexual behaviour. A cohort of 900 women contributed 17 638 cycles that met the inclusion criteria for the effectiveness study. The overall rates of unintended pregnancies and dropout rates have been estimated with survival curves according to the Kaplan-Meier method. In order to estimate the true method effectiveness, the pregnancy rates have been calculated in relation to sexual behaviour using the 'perfect/imperfect-use' model of Trussell and Grummer-Strawn. RESULTS: After 13 cycles, 1.8 per 100 women of the cohort experienced an unintended pregnancy; 9.2 per 100 women dropped out because of dissatisfaction with the method; the pregnancy rate was 0.6 per 100 women and per 13 cycles when there was no unprotected intercourse in the fertile time. CONCLUSIONS: The STM is a highly effective family planning method, provided the appropriate guidelines are consistently adhered to