Errors in Hellmann-Feynman Forces due to occupation number broadening, and how they can be corrected

In ab initio calculations of electronic structures, total energies, and forces, it is convenient and often even necessary to employ a broadening of the occupation numbers. If done carefully, this improves the accuracy of the calculated electron densities and total energies and stabilizes the convergence of the iterative approach towards self-consistency. However, such a boardening may lead to an error in the calculation of the forces. Accurate forces are needed for an efficient geometry optimization of polyatomic systems and for ab initio molecular dynamics (MD) calculations. The relevance of this error and possible ways to correct it will be discussed in this paper. The first approach is computationally very simple and in fact exact for small MD time steps. This is demonstrated for the example of the vibration of a carbon dimer and for the relaxation of the top layer of the (111)-surfaces of aluminium and platinum. The second, more general, scheme employs linear-response theory and is applied to the calculation of the surface relaxation of Al(111). We will show that the quadratic dependence of the forces on the broadening width enables an efficient extrapolation to the correct result. Finally the results of these correction methods will be compared to the forces obtained by using the smearing scheme, which has been proposed by Methfessel and Paxton.Comment: 6 pages, 5 figures, Scheduled tentatively for the issue of Phys. Rev. B 15 15 Dec 97 Other related publications can be found at http://www.rz-berlin.mpg.de/th/paper.htm

Personality traits modulate skin conductance response to emotional pictures: An investigation with Cloninger's model of personality

Several studies found strong relationships between main personality dimensions and emotions, and more particularly between neuroticism and negative emotions, as well as between extraversion and positive ones. In these studies, personality was mainly assessed with respect to the big five model, and emotions were evaluated with subjective rating scales. To extend the exploration of the associations between personality and emotion, the aim of the present study was to investigate the relationships between Cloninger's dimensions of personality and emotional reactivity assessed by skin conductance response (SCR). In 55 normal subjects, SCR was recorded while they were presented pictures selected as positive, negative and neutral from the International Affective Picture System. The results showed no influence of personality on response magnitude, but subjects with higher harm avoidance scores showed longer half-recovery times for negative relative to neutral pictures. This result is consistent with the dispositional bias of harm avoidance to respond intensely to signals of aversive stimuli. (c) 2006 Elsevier Ltd. All rights reserved

Origin and impact of initialisation shocks in coupled atmosphere-ocean forecasts

Current methods for initialising coupled atmosphere-ocean forecasts often rely on the use of separate atmosphere and ocean analyses, the combination of which can leave the coupled system imbalanced at the beginning of the forecast, potentially accelerating the development of errors. Using a series of experiments with the European Centre for Medium-range Weather Forecasts coupled system, the magnitude and extent of these so-called initialisation shocks is quantified, and their impact on forecast skill measured. It is found that forecasts initialised by separate ocean and atmospheric analyses do exhibit initialisation shocks in lower atmospheric temperature, when compared to forecasts initialised using a coupled data assimilation method. These shocks result in as much as a doubling of root-mean-square error on the first day of the forecast in some regions, and in increases that are sustained for the duration of the 10-day forecasts performed here. However, the impacts of this choice of initialisation on forecast skill, assessed using independent datasets, were found to be negligible, at least over the limited period studied. Larger initialisation shocks are found to follow a change in either the atmospheric or ocean model component between the analysis and forecast phases: changes in the ocean component can lead to sea surface temperature shocks of more than 0.5K in some equatorial regions during the first day of the forecast. Implications for the development of coupled forecast systems, particularly with respect to coupled data assimilation methods, are discussed

Multitasking abilities in psychosis: Assessment, cognitive correlates, and relations to real world functioning

Les personnes souffrant de schizophrénie ou d’un trouble bipolaire présentent des difficultés dans les activités de la vie quotidienne. Beaucoup d’activités quotidiennes sont multitâches, c’est-à-dire qu’elles sont complexes, doivent être réalisées dans un environnement peu structuré et nécessitent l’exécution de plusieurs sous-tâches. Les capacités de multitâches semblent essentielles à un bon fonctionnement quotidien. Cependant, elles n’ont jamais été correctement examinées dans la schizophrénie et le trouble bipolaire dû à l’absence d’outils satisfaisants. L’objectif de cette thèse est d’explorer les capacités de multitâche dans la schizophrénie et le trouble bipolaire par l’intermédiaire de deux tâches informatisées : une tâche de shopping et une tâche de préparation d’une réunion. Un objectif secondaire est d’examiner les soubassements cognitifs des capacités de multitâches ainsi que les relations entre ces capacités et le fonctionnement quotidien et la symptomatologie

Computation of Scanning Tunneling Microscope Images of Nanometer-Sized Objects Physisorbed on Metal Surfaces

This communication deals with the application of a transfer-matrix strategy for the quantitative evaluation of the tunnel current in a scanning tunneling microscope (STM). The image given by a simple atomic-size object deposited on a metal surface is specifically examined in both modes of STM operation namely the constant-height and the constant-current modes. The two-dimensional corrugation induced at low temperature by Xe atoms physisorbed on an otherwise clean, unreconstructed Ni (110) surface is studied in detail. It is shown that the simple consideration of the elastic scattering of electrons by the three-dimensional potential barrier between the tip and the metal substrates provides a quantitative description of the images produced by the instrument: (1) the Xe atom appears as a conic protrusion, approximately 7 A wide, with a corrugation 1.3 A high; (2) in Xe clusters, each adjoining atom is resolved, with a shape in full agreement with experiment. In order to obtain correct quantitative results, image-charge corrections to the potential cannot be neglected

Performance on an Everyday Life Activity in Persons Diagnosed with Alcohol Dependency Compared to Healthy Controls: Relations between a Computerized Shopping Task and Cognitive and Clinical Variables†

Aim: Persons diagnosed with alcohol dependency often suffer from cognitive impairments. Little is known, however, concerning how these cognitive deficits impact complex, everyday life activities. We set out to better characterize the nature of everyday life difficulties in patients with alcohol dependency using a computerized shopping task. Methods: A computerized real-life activity task (shopping task) required participants to shop for a list of eight grocery store items. Twenty individuals diagnosed with alcohol dependency and 20 healthy controls were administered a battery of cognitive tests, clinical scales and the shopping task. Results: Performance on the shopping task significantly differentiated patients and healthy controls for several variables and, in particular, for total time. Total time to complete the task correlated significantly with poor performance on measures of processing speed, verbal episodic memory, cognitive flexibility and inhibition. Total time was significantly correlated with poorer everyday life functioning and longer duration of illness. Conclusion: This computerized task is a good proxy measure of the level of everyday life and cognitive functioning of persons diagnosed with alcohol dependenc

Effectiveness and Tolerability of 12-Month Brivaracetam in the Real World: EXPERIENCE, an International Pooled Analysis of Individual Patient Records

Efectividad; Tolerabilidad; RegistrosEffectiveness; Tolerability; RecordsEficàcia; Tolerabilitat; RegistresBackground and objective: Real-world evidence studies of brivaracetam (BRV) have been restricted in scope, location, and patient numbers. The objective of this pooled analysis was to assess effectiveness and tolerability of brivaracetam (BRV) in routine practice in a large international population. Methods: EXPERIENCE/EPD332 was a pooled analysis of individual patient records from multiple independent non-interventional studies of patients with epilepsy initiating BRV in Australia, Europe, and the United States. Eligible study cohorts were identified via a literature review and engagement with country lead investigators, clinical experts, and local UCB Pharma scientific/medical teams. Included patients initiated BRV no earlier than January 2016 and no later than December 2019, and had ≥ 6 months of follow-up data. The databases for each cohort were reformatted and standardised to ensure information collected was consistent. Outcomes included ≥ 50% reduction from baseline in seizure frequency, seizure freedom (no seizures within 3 months before timepoint), continuous seizure freedom (no seizures from baseline), BRV discontinuation, and treatment-emergent adverse events (TEAEs) at 3, 6, and 12 months. Patients with missing data after BRV discontinuation were considered non-responders/not seizure free. Analyses were performed for all adult patients (≥ 16 years), and for subgroups by seizure type recorded at baseline; by number of prior antiseizure medications (ASMs) at index; by use of BRV as monotherapy versus polytherapy at index; for patients who switched from levetiracetam to BRV versus patients who switched from other ASMs to BRV; and for patients with focal-onset seizures and a BRV dose of ≤ 200 mg/day used as add-on at index. Analysis populations included the full analysis set (FAS; all patients who received at least one BRV dose and had seizure type and age documented at baseline) and the modified FAS (all FAS patients who had at least one seizure recorded during baseline). The FAS was used for all outcomes other than ≥ 50% seizure reduction. All outcomes were summarised using descriptive statistics. Results: Analyses included 1644 adults. At baseline, 72.0% were 16-49 years of age and 92.2% had focal-onset seizures. Patients had a median (Q1, Q3) of 5.0 (2.0, 8.0) prior antiseizure medications at index. At 3, 6, and 12 months, respectively, ≥ 50% seizure reduction was achieved by 32.1% (n = 619), 36.7% (n = 867), and 36.9% (n = 822) of patients; seizure freedom rates were 22.4% (n = 923), 17.9% (n = 1165), and 14.9% (n = 1111); and continuous seizure freedom rates were 22.4% (n = 923), 15.7% (n = 1165), and 11.7% (n = 1111). During the whole study follow-up, 551/1639 (33.6%) patients discontinued BRV. TEAEs since prior visit were reported in 25.6% (n = 1542), 14.2% (n = 1376), and 9.3% (n = 1232) of patients at 3, 6, and 12 months, respectively. Conclusions: This pooled analysis using data from a variety of real-world settings suggests BRV is effective and well tolerated in routine clinical practice in a highly drug-resistant patient population

Exploring strategies for coupled 4D-Var data assimilation using an idealised atmosphere-ocean model

Operational forecasting centres are currently developing data assimilation systems for coupled atmosphere-ocean models. Strongly coupled assimilation, in which a single assimilation system is applied to a coupled model, presents significant technical and scientific challenges. Hence weakly coupled assimilation systems are being developed as a first step, in which the coupled model is used to compare the current state estimate with observations, but corrections to the atmosphere and ocean initial conditions are then calculated independently. In this paper we provide a comprehensive description of the different coupled assimilation methodologies in the context of four dimensional variational assimilation (4D-Var) and use an idealised framework to assess the expected benefits of moving towards coupled data assimilation. We implement an incremental 4D-Var system within an idealised single column atmosphere-ocean model. The system has the capability to run both strongly and weakly coupled assimilations as well as uncoupled atmosphere or ocean only assimilations, thus allowing a systematic comparison of the different strategies for treating the coupled data assimilation problem. We present results from a series of identical twin experiments devised to investigate the behaviour and sensitivities of the different approaches. Overall, our study demonstrates the potential benefits that may be expected from coupled data assimilation. When compared to uncoupled initialisation, coupled assimilation is able to produce more balanced initial analysis fields, thus reducing initialisation shock and its impact on the subsequent forecast. Single observation experiments demonstrate how coupled assimilation systems are able to pass information between the atmosphere and ocean and therefore use near-surface data to greater effect. We show that much of this benefit may also be gained from a weakly coupled assimilation system, but that this can be sensitive to the parameters used in the assimilation

Klebsiella pneumoniae Orbital Cellulitis with Extensive Vascular Occlusions in a Patient with Type 2 Diabetes

A 39-year-old woman visited the emergency room complaining of right eye pain and swelling over the preceding three days. The ophthalmologist's examination revealed orbital cellulitis and diabetic retinopathy in the right eye, although the patient had no prior diagnosis of diabetes. It was therefore suspected that she had diabetes and orbital cellulitis, and she was started on multiple antibiotic therapies initially. She then underwent computed tomography scans of the orbit and neck and magnetic resonance imaging of the brain. These studies showed an aggravated orbital cellulitis with abscess formation, associated with venous thrombophlebitis, thrombosis of the internal carotid artery, and mucosal thickening of maxillary sinus with multiple paranasal abscesses. Three days later, initial blood culture grew Klebsiella pneumoniae. She recovered after incision and drainage and antibiotic therapy for 37 days