Ab initio density functional investigation of B_24 cluster: Rings, Tubes, Planes, and Cages

We investigate the equilibrium geometries and the systematics of bonding in various isomers of a 24-atom boron cluster using Born-Oppenheimer molecular dynamics within the framework of density functional theory. The isomers studied are the rings, the convex and the quasiplanar structures, the tubes and, the closed structures. A staggered double-ring is found to be the most stable structure amongst the isomers studied. Our calculations reveal that a 24-atom boron cluster does form closed 3-d structures. All isomers show staggered arrangement of nearest neighbor atoms. Such a staggering facilitates $sp^2$ hybridization in boron cluster. A polarization of bonds between the peripheral atoms in the ring and the planar isomers is also seen. Finally, we discuss the fusion of two boron icosahedra. We find that the fusion occurs when the distance between the two icosahedra is less than a critical distance of about 6.5a.u.Comment: 8 pages, 9 figures in jpeg format Editorially approved for publication in Phys. Rev.

Ab initio prediction of Boron compounds arising from Borozene: Structural and electronic properties

Structure and electronic properties of two unusual boron clusters obtained by fusion of borozene rings has been studied by means of first principles calculations, based on the generalized-gradient approximation of the density functional theory, and the semiempirical tight-binding method was used for the transport calculations. The role of disorder has also been considered with single vacancies and substitutional atoms. Results show that the pure boron clusters are topologically planar and characterized by (3c-2e) bonds, which can explain, together with the aromaticity (estimated by means of NICS), the remarkable cohesive energy values obtained. Such feature makes these systems competitive with the most stable boron clusters to date. On the contrary, the introduction of impurities compromises stability and planarity in both cases. The energy gap values indicate that these clusters possess a semiconducting character, while when the larger system is considered, zero-values of the density of states are found exclusively within the HOMO-LUMO gap. Electron transport calculations within the Landauer formalism confirm these indications, showing semiconductor-like low bias differential conductance for these stuctures. Differences and similarities with Carbon clusters are highlighted in the discussion.Comment: 10 pages, 2 tables, 5 figure

The Casimir force at high temperature

The standard expression of the high-temperature Casimir force between perfect conductors is obtained by imposing macroscopic boundary conditions on the electromagnetic field at metallic interfaces. This force is twice larger than that computed in microscopic classical models allowing for charge fluctuations inside the conductors. We present a direct computation of the force between two quantum plasma slabs in the framework of non relativistic quantum electrodynamics including quantum and thermal fluctuations of both matter and field. In the semi-classical regime, the asymptotic force at large slab separation is identical to that found in the above purely classical models, which is therefore the right result. We conclude that when calculating the Casimir force at non-zero temperature, fluctuations inside the conductors can not be ignored.Comment: 7 pages, 0 figure

The confusion assessment method for the intensive care unit in patients with cirrhosis

In the intensive care unit (ICU), delirium is routinely measured with the widely-used, validated Confusion Assessment Method for the ICU (CAM-ICU), but CAM-ICU has not been studied in patients with cirrhosis. We studied a group of patients with cirrhosis to determine the relationship between delirium measured by CAM-ICU and clinical outcomes. Consecutive patients with cirrhosis admitted to the ICU from 2009 to 2012 were included in a retrospective cohort study. Patients were screened twice daily for coma and delirium during their ICU stay using the Richmond Agitation Sedation Scale (RASS) and CAM-ICU. The association between delirium/coma and mortality was determined using multiple logistic regression. RASS and CAM-ICU were also compared to a retrospective assessment of hepatic encephalopathy (HE). Of 91 patients with cirrhosis, 26 (28.6 %) developed delirium/coma. RASS/CAM-ICU had fair agreement with the HE assessment (κ 0.38). Patients with delirium/coma had numerically greater mortality in-hospital (23.1 vs. 7.7 %, p = 0.07) and at 90 days (30.8 vs. 18.5 %, p = 0.26), and they also had longer hospital length of stay (median 19.5 vs. 6 days, p < 0.001). Delirium/coma was associated with increased inpatient mortality, independent of disease severity (unadjusted OR 3.6; 95 % CI, 0.99-13.1; MELD-adjusted OR 5.4; 95 % CI, 1.3-23.8; acute physiology score-adjusted OR 2.2; 95 % CI, 0.53-8.9). Delirium/coma was also associated with longer length of stay after adjusting for disease severity. In critically ill patients with cirrhosis, delirium/coma as measured by the RASS and CAM-ICU is associated with increased mortality and hospital length of stay. For these patients, these measures provide valuable information and may be useful tools for clinical care. RASS and CAM-ICU need to be compared to HE-specific measures in future studies

Finite-size and correlation-induced effects in Mean-field Dynamics

The brain's activity is characterized by the interaction of a very large number of neurons that are strongly affected by noise. However, signals often arise at macroscopic scales integrating the effect of many neurons into a reliable pattern of activity. In order to study such large neuronal assemblies, one is often led to derive mean-field limits summarizing the effect of the interaction of a large number of neurons into an effective signal. Classical mean-field approaches consider the evolution of a deterministic variable, the mean activity, thus neglecting the stochastic nature of neural behavior. In this article, we build upon two recent approaches that include correlations and higher order moments in mean-field equations, and study how these stochastic effects influence the solutions of the mean-field equations, both in the limit of an infinite number of neurons and for large yet finite networks. We introduce a new model, the infinite model, which arises from both equations by a rescaling of the variables and, which is invertible for finite-size networks, and hence, provides equivalent equations to those previously derived models. The study of this model allows us to understand qualitative behavior of such large-scale networks. We show that, though the solutions of the deterministic mean-field equation constitute uncorrelated solutions of the new mean-field equations, the stability properties of limit cycles are modified by the presence of correlations, and additional non-trivial behaviors including periodic orbits appear when there were none in the mean field. The origin of all these behaviors is then explored in finite-size networks where interesting mesoscopic scale effects appear. This study leads us to show that the infinite-size system appears as a singular limit of the network equations, and for any finite network, the system will differ from the infinite system

Simulation of networks of spiking neurons: A review of tools and strategies

We review different aspects of the simulation of spiking neural networks. We start by reviewing the different types of simulation strategies and algorithms that are currently implemented. We next review the precision of those simulation strategies, in particular in cases where plasticity depends on the exact timing of the spikes. We overview different simulators and simulation environments presently available (restricted to those freely available, open source and documented). For each simulation tool, its advantages and pitfalls are reviewed, with an aim to allow the reader to identify which simulator is appropriate for a given task. Finally, we provide a series of benchmark simulations of different types of networks of spiking neurons, including Hodgkin-Huxley type, integrate-and-fire models, interacting with current-based or conductance-based synapses, using clock-driven or event-driven integration strategies. The same set of models are implemented on the different simulators, and the codes are made available. The ultimate goal of this review is to provide a resource to facilitate identifying the appropriate integration strategy and simulation tool to use for a given modeling problem related to spiking neural networks.Comment: 49 pages, 24 figures, 1 table; review article, Journal of Computational Neuroscience, in press (2007

Structure and properties of small sodium clusters

We have investigated structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation and density functional theory, perturbation theory and compared results of our calculations with the available experimental data and the results of other theoretical works. We have systematically calculated the optimized geometries of neutral and singly charged sodium clusters having up to 20 atoms, their multipole moments (dipole and quadrupole), static polarizabilities, binding energies per atom, ionization potentials and frequencies of normal vibration modes. Our calculations demonstrate the great role of many-electron correlations in the formation of electronic and ionic structure of small metal clusters and form a good basis for further detailed study of their dynamic properties, as well as structure and properties of other atomic cluster systems.Comment: 47 pages, 16 figure

A Profile in Population Health Management: The Sandra Eskenazi Center for Brain Care Innovation

This article describes how key aspects of the Sandra Eskenazi Center for Brain Care Innovation's (SECBCI) care model can inform other entities on the development of new models of population health management, through a framework that emphasizes social, behavioral, and environmental determinants of health, as well as biomedical aspects. The SECBCI is a collaboration with Eskenazi Health and community-based organizations such as the Central Indiana Council on Aging Area Agency on Aging and the Greater Indianapolis Chapter of the Alzheimer's Association in Central Indiana

Optical absorption in boron clusters B6_{6} and B6+_{6}^{+} : A first principles configuration interaction approach

The linear optical absorption spectra in neutral boron cluster B$_{6}$ and cationic B$_{6}^{+}$ are calculated using a first principles correlated electron approach. The geometries of several low-lying isomers of these clusters were optimized at the coupled-cluster singles doubles (CCSD) level of theory. With these optimized ground-state geometries, excited states of different isomers were computed using the singles configuration-interaction (SCI) approach. The many body wavefunctions of various excited states have been analysed and the nature of optical excitation involved are found to be of collective, plasmonic type.Comment: 22 pages, 38 figures. An invited article submitted to European Physical Journal D. This work was presented in the International Symposium on Small Particles and Inorganic Clusters - XVI, held in Leuven, Belgiu

Issues potentially affecting quality of life arising from long-term medicines use: a qualitative study

Background Polypharmacy is increasing and managing large number of medicines may create a burden for patients. Many patients have negative views of medicines and their use can adversely affect quality of life. No studies have specifically explored the impact of general long-term medicines use on quality of life. Objective To determine the issues which patients taking long-term medicines consider affect their day-to-day lives, including quality of life. Setting Four primary care general practices in North West England Methods Face-to-face interviews with adults living at home, prescribed four or more regular medicines for at least 1 year. Interviewees were identified from primary care medical records and purposively selected to ensure different types of medicines use. Interviews were recorded, transcribed and analysed thematically. Results Twenty-one interviews were conducted and analysed. Patients used an average of 7.8 medicines, 51 % were preventive, 40 % for symptom relief and 9 % treatment. Eight themes emerged: relationships with health professionals, practicalities, information, efficacy, side effects, attitudes, impact and control. Ability to discuss medicines with health professionals varied and many views were coloured by negative experiences, mainly with doctors. All interviewees had developed routines for using multiple medicines, some requiring considerable effort. Few felt able to exert control over medicines routines specified by health professionals. Over half sought additional information about medicines whereas others avoided this, trusting in doctors to guide their medicines use. Patients recognised their inability to assess efficacy for many medicines, notably those used for prophylaxis. All were concerned about possible side effects and some had poor experiences of discussing concerns with doctors. Medicines led to restrictions on social activities and personal life to the extent that, for some, life can revolve around medicines. Conclusion There is a multiplicity and complexity of issues surrounding medicines use, which impact on day-to-day lives for patients with long-term conditions. While most patients adapt to long-term medicines use, others did so at some cost to their quality of life