Unbiased Global Optimization of Lennard-Jones Clusters for N <= 201 by Conformational Space Annealing Method

We apply the conformational space annealing (CSA) method to the Lennard-Jones clusters and find all known lowest energy configurations up to 201 atoms, without using extra information of the problem such as the structures of the known global energy minima. In addition, the robustness of the algorithm with respect to the randomness of initial conditions of the problem is demonstrated by ten successful independent runs up to 183 atoms. Our results indicate that the CSA method is a general and yet efficient global optimization algorithm applicable to many systems.Comment: revtex, 4 pages, 2 figures. Physical Review Letters, in pres

Distinction between the Poole-Frenkel and tunneling models of electric field-stimulated carrier emission from deep levels in semiconductors

The enhancement of the emission rate of charge carriers from deep-level defects in electric field is routinely used to determine the charge state of the defects. However, only a limited number of defects can be satisfactorily described by the Poole-Frenkel theory. An electric field dependence different from that expected from the Poole-Frenkel theory has been repeatedly reported in the literature, and no unambiguous identification of the charge state of the defect could be made. In this article, the electric field dependencies of emission of carriers from DX centers in AlxGa1-xAs:Te, Cu pairs in silicon, and Ge:Hg have been studied applying static and terahertz electric fields, and analyzed by using the models of Poole-Frenkel and phonon assisted tunneling. It is shown that phonon assisted tunneling and Poole-Frenkel emission are two competitive mechanisms of enhancement of emission of carriers, and their relative contribution is determined by the charge state of the defect and by the electric-field strength. At high-electric field strengths carrier emission is dominated by tunneling independently of the charge state of the impurity. For neutral impurities, where Poole-Frenkel lowering of the emission barrier does not occur, the phonon assisted tunneling model describes well the experimental data also in the low-field region. For charged impurities the transition from phonon assisted tunneling at high fields to Poole-Frenkel effect at low fields can be traced back. It is suggested that the Poole-Frenkel and tunneling models can be distinguished by plotting logarithm of the emission rate against the square root or against the square of the electric field, respectively. This analysis enables one to unambiguously determine the charge state of a deep-level defect

Structural Transitions and Global Minima of Sodium Chloride Clusters

In recent experiments on sodium chloride clusters structural transitions between nanocrystals with different cuboidal shapes were detected. Here we determine reaction pathways between the low energy isomers of one of these clusters, (NaCl)35Cl-. The key process in these structural transitions is a highly cooperative rearrangement in which two parts of the nanocrystal slip past one another on a {110} plane in a direction. In this way the nanocrystals can plastically deform, in contrast to the brittle behaviour of bulk sodium chloride crystals at the same temperatures; the nanocrystals have mechanical properties which are a unique feature of their finite size. We also report and compare the global potential energy minima for (NaCl)NCl- using two empirical potentials, and comment on the effect of polarization.Comment: extended version, 13 pages, 8 figures, revte

Three dynamically distinct stellar populations in the halo of M49

Context: M49 (NGC 4472) is the dominant galaxy in subcluster B of the Virgo Cluster, and a benchmark for studying the build-up of the extended halos of brightest group galaxies in the outskirts of galaxy clusters. Aims: We investigate the kinematics in the outer halo of M49, look for substructures, and describe the transition to the surrounding intra-group light. Methods: As kinematic tracers we use planetary nebulae (PNe), combining kinematics from the extended Planetary Nebula Spectrograph (PN.S) early-type galaxy survey with our recent deep photometric sample. We study the position velocity-plane for bright and faint PN populations out to 95 kpc radius, and employ a multi-Gaussian model for the velocity distribution to identify stellar populations with distinct kinematics and histories. Results: We report the detection of stellar-kinematic substructure associated with the interaction of M49 with the dwarf irregular galaxy VCC 1249. We find two kinematically distinct PN populations associated with the main M49 halo and the extended intragroup light (IGL). These have velocity dispersions sigma halo ~=170 km s-1 and sigma IGL ~= 400 km s-1 at 10-80 kpc radii. The overall luminosity profile and velocity dispersion at ~80 kpc are consistent with a flat circular velocity curve extrapolated from X-ray observations. The dispersion of the PNe associated with the IGL joins onto that of the satellite galaxies in subcluster B at ~ 100 kpc radius. This is the first time that the transition from halo to IGL is observed based on the velocities of individual stars. Conclusions: Therefore the halo of M49, consisting of at least three distinct components, has undergone an extended accretion history within its parent group potential. The blue colours of the IGL component are consistent with a population of stars formed in low-mass galaxies at redshift ~0:5 that has since evolved passively, as suggested by other data

The halo of M 105 and its group environment as traced by planetary nebula populations: I. Wide-field photometric survey of planetary nebulae in the Leo i group

Context. M 105 (NGC 3379) is an early-type galaxy in the Leo I group. The Leo I group is the nearest group that contains all main galaxy types and can thus be used as a benchmark to study the properties of the intra-group light (IGL) in low-mass groups. Aims. We present a photometric survey of planetary nebulae (PNe) in the extended halo of the galaxy to characterise its PN populations and investigate the presence of an extended PN population associated with the intra-group light. Methods. We use PNe as discrete stellar tracers of the diffuse light around M 105. These PNe were identified on the basis of their bright [O III]5007 A emission and the absence of a broad-band continuum using automated detection techniques. We compare the PN number density profile with the galaxy surface-brightness profile decomposed into metallicity components using published photometry of the Hubble Space Telescope in two halo fields. Results. We identify 226 PNe candidates within a limiting magnitude of m5007, lim = 28.1 from our Subaru-SuprimeCam imaging, covering 67.6 kpc (23 effective radii) along the major axis of M 105 and the halos of NGC 3384 and NGC 3398. We find an excess of PNe at large radii compared to the stellar surface brightness profile from broad-band surveys. This excess is related to a variation in the luminosity-specific PN number α with radius. The α-parameter value of the extended halo is more than seven times higher than that of the inner halo. We also measure an increase in the slope of the PN luminosity function at fainter magnitudes with radius. Conclusions. We infer that the radial variation of the PN population properties is due to a diffuse population of metal-poor stars ([M/H] < −1.0) following an exponential profile, in addition to the M 105 halo. The spatial coincidence between the number density profile of these metal-poor stars and the increase in the α-parameter value with radius establishes the missing link between metallicity and the post-asymptotic giant branch phases of stellar evolution. We estimate that the total bolometric luminosity associated with the exponential IGL population is 2.04 x 109 L⊙ as a lower limit. The lower limit on the IGL fraction is thus 3.8%. This work sets the stage for kinematic studies of the IGL in low-mass groups

INSPIRE: INvestigating Stellar Population In RElics -- V. Final Data Release: the first catalogue of relics outside the local Universe

This paper presents the final sample and data release of the INvestigating Stellar Population In RElics (INSPIRE) project, comprising 52 ultra-compact massive galaxies (UCMGs) observed with the ESO-VLT X-Shooter spectrograph. We measure integrated stellar velocity dispersion, [Mg/Fe] abundances, ages, and metallicities for all the INSPIRE objects. We thus infer star formation histories and confirm the existence of a degree of relicness (DoR), defined in terms of the fraction of stellar mass formed by $z=2$, the cosmic time at which a galaxy has assembled 75% of its mass and the final assembly time. Objects with a high DoR assembled their stellar mass at early epochs, while low-DoR objects show a non-negligible fraction of later-formed populations and hence a spread in ages and metallicities. A higher DoR correlates with larger [Mg/Fe], super-solar metallicity, and larger velocity dispersion values. The 52 UMCGs span a large range of DoR from 0.83 to 0.06, with 38 of them having formed more than 75% of their mass by $z=2$, which translates in a lower limit to the number density of relics at $z\sim0.3$ of $\log \rho \approx 2.8 \times 10^{-7} \text{Mpc}^{-3}$.. Nine relics are extreme (DoR$>0.7$), since they formed almost the totality ($>98\%$) of their stellar mass by redshift $z=2$. With INSPIRE, we have increased the number of fully confirmed relics by more than a factor of 10, also pushing the redshift boundaries, hence building the first sizeable sample of relics outside the local Universe, opening up an important window to explain the mass assembly of massive galaxies in the high-z Universe.Comment: submitted to MNRAS, 20 pages, 16 figures, 3 table

Uncovering treatment burden as a key concept for stroke care: a systematic review of qualitative research

&lt;b&gt;Background&lt;/b&gt; Patients with chronic disease may experience complicated management plans requiring significant personal investment. This has been termed ‘treatment burden’ and has been associated with unfavourable outcomes. The aim of this systematic review is to examine the qualitative literature on treatment burden in stroke from the patient perspective.&lt;p&gt;&lt;/p&gt; &lt;b&gt;Methods and findings&lt;/b&gt; The search strategy centred on: stroke, treatment burden, patient experience, and qualitative methods. We searched: Scopus, CINAHL, Embase, Medline, and PsycINFO. We tracked references, footnotes, and citations. Restrictions included: English language, date of publication January 2000 until February 2013. Two reviewers independently carried out the following: paper screening, data extraction, and data analysis. Data were analysed using framework synthesis, as informed by Normalization Process Theory. Sixty-nine papers were included. Treatment burden includes: (1) making sense of stroke management and planning care, (2) interacting with others, (3) enacting management strategies, and (4) reflecting on management. Health care is fragmented, with poor communication between patient and health care providers. Patients report inadequate information provision. Inpatient care is unsatisfactory, with a perceived lack of empathy from professionals and a shortage of stimulating activities on the ward. Discharge services are poorly coordinated, and accessing health and social care in the community is difficult. The study has potential limitations because it was restricted to studies published in English only and data from low-income countries were scarce.&lt;p&gt;&lt;/p&gt; &lt;b&gt;Conclusions&lt;/b&gt; Stroke management is extremely demanding for patients, and treatment burden is influenced by micro and macro organisation of health services. Knowledge deficits mean patients are ill equipped to organise their care and develop coping strategies, making adherence less likely. There is a need to transform the approach to care provision so that services are configured to prioritise patient needs rather than those of health care systems

Dopant-induced 2D-3D transition in small Au-containing clusters: DFT-global optimisation of 8-atom Au-Ag nanoalloys

A genetic algorithm (GA) coupled with density functional theory (DFT) calculations is used to perform global optimisations for all compositions of 8-atom Au–Ag bimetallic clusters. The performance of this novel GA-DFT approach for bimetallic nanoparticles is tested for structures reported in the literature. New global minimum structures for various compositions are predicted and the 2D–3D transition is located. Results are explained with the aid of an analysis of the electronic density of states. The chemical ordering of the predicted lowest energy isomers are explained via a detailed analysis of the charge separation and mixing energies of the bimetallic clusters. Finally, dielectric properties are computed and the composition and dimensionality dependence of the electronic polarizability and dipole moment is discussed, enabling predictions to be made for future electric beam deflection experiments

The contribution of home-based technology to older people's quality of life in extra care housing

<p>Abstract</p> <p>Background</p> <p>British government policy for older people focuses on a vision of active ageing and independent living. In the face of diminishing personal capacities, the use of appropriate home-based technology (HBT) devices could potentially meet a wide range of needs and consequently improve many aspects of older people's quality of life such as physical health, psychosocial well-being, social relationships, and their physical or living environment. This study aimed to examine the use of HBT devices and the correlation between use of such devices and quality of life among older people living in extra-care housing (ECH).</p> <p>Methods</p> <p>A structured questionnaire was administered for this study. Using purposive sampling 160 older people living in extra-care housing schemes were selected from 23 schemes in England. A face-to-face interview was conducted in each participant's living unit. In order to measure quality of life, the SEIQoL-Adapted and CASP-19 were used.</p> <p>Results</p> <p>Although most basic appliances and emergency call systems were used in the living units, communally provided facilities such as personal computers, washing machines, and assisted bathing equipment in the schemes were not well utilised. Multiple regression analysis adjusted for confounders including age, sex, marital status, living arrangement and mobility use indicated a coefficient of 1.17 with 95% CI (0.05, 2.29) and <it>p </it>= 0.04 [SEIQoL-Adapted] and 2.83 with 95% CI (1.17, 4.50) and <it>p </it>= 0.001 [CASP-19].</p> <p>Conclusions</p> <p>The findings of the present study will be value to those who are developing new form of specialised housing for older people with functional limitations and, in particular, guiding investments in technological aids. The results of the present study also indicate that the home is an essential site for developing residential technologies.</p