DFTB+, a software package for efficient approximate density functional theory based atomistic simulations.

DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations. By implementing various methods approximating density functional theory (DFT), such as the density functional based tight binding (DFTB) and the extended tight binding method, it enables simulations of large systems and long timescales with reasonable accuracy while being considerably faster for typical simulations than the respective ab initio methods. Based on the DFTB framework, it additionally offers approximated versions of various DFT extensions including hybrid functionals, time dependent formalism for treating excited systems, electron transport using non-equilibrium Green's functions, and many more. DFTB+ can be used as a user-friendly standalone application in addition to being embedded into other software packages as a library or acting as a calculation-server accessed by socket communication. We give an overview of the recently developed capabilities of the DFTB+ code, demonstrating with a few use case examples, discuss the strengths and weaknesses of the various features, and also discuss on-going developments and possible future perspectives.

First Results from CUORE: A Search for Lepton Number Violation via 0νßß Decay of

The CUORE experiment, a ton-scale cryogenic bolometer array, recently began operation at the Laboratori Nazionali del Gran Sasso in Italy. The array represents a significant advancement in this technology, and in this work we apply it for the first time to a high-sensitivity search for a lepton-number-violating process: ^{130}Te neutrinoless double-beta decay. Examining a total TeO_{2} exposure of 86.3 kg yr, characterized by an effective energy resolution of (7.7±0.5) keV FWHM and a background in the region of interest of (0.014±0.002) counts/(keV kg yr), we find no evidence for neutrinoless double-beta decay. Including systematic uncertainties, we place a lower limit on the decay half-life of T_{1/2}^{0ν}(^{130}Te)>1.3×10^{25} yr (90% C.L.); the median statistical sensitivity of this search is 7.0×10^{24} yr. Combining this result with those of two earlier experiments, Cuoricino and CUORE-0, we find T_{1/2}^{0ν}(^{130}Te)>1.5×10^{25} yr (90% C.L.), which is the most stringent limit to date on this decay. Interpreting this result as a limit on the effective Majorana neutrino mass, we find m_{ßß}<(110-520) meV, where the range reflects the nuclear matrix element estimates employed.

Assessing adherence and exploring barriers to provision of prescribed texture modifications for dysphagia in a residential aged care facility in rural Australia.

PURPOSE: Purpose: Between 55-65% of residents living in residential aged care facilities (RACFs) experience dysphagia and are prescribed texture-modified diets by a speech-language pathologist (SLP). The aim of this study was to assess current adherence to prescribed texture modification for people with dysphagia; and explore barriers to implementation in a rural aged care setting. METHOD: Method: Meal texture audits (N = 42) were completed with residents with dysphagia in a rural RACF who were prescribed texture-modified diets or fluids by a SLP. Semi-structured focus groups were conducted with nursing and food preparation staff (N = 11) to identify barriers to implementation. RESULT: Result: Mealtime texture audits identified that 54.8% (n = 23) of residents' food modification requirements were incorrectly documented in the manual entry database (kitchen form) and 64.3% (n = 27) of meal trays contained foods that did not meet residents' dysphagia management plans. Focus group data revealed seven main themes impacting on the ability of staff to implement prescribed texture-modified diets. Complicated processes and communication between nursing, food services and SLP staff were identified as major barriers. These were complicated further by time pressures experienced by staff as well as staffing issues, resourcing of the kitchen, accommodating individual dietary preferences and the variety/presentation of dietary options at the aged care facility.Conclusion: There was low adherence to SLP prescribed texture-modified diets and fluids in the participating rural RACF. This study identified major barriers to implementing SLP prescribed texture-modified diets including complicated processes, communication breakdowns, time pressures and limited staffing. Implementation of an online menu management system and regular dysphagia-specific training may address barriers to communication and complicated paper-based menu systems and should be a priority for health services to ensure adequate dysphagia management.

Noninvasive assessment of posterior cerebral artery stenosis inducing hemiplegia.

Posterior cerebral artery infarction usually causes hemianopsia and, occasionally, symptoms referred to infarction in the territory of the middle cerebral artery. We describe a case of cerebral infarction of the posterior cerebral artery territory that mimicked middle cerebral artery occlusion. A patient with infarction of the right surface and deep territories of the posterior cerebral artery presented with left hemiplegia and left homonymous hemianopsia. Brain computed tomography and magnetic resonance investigation disclosed a hypodense lesion in the occipital right lobe and the medial and inferior part of the right temporal lobe. Transcranial Doppler studies disclosed an abnormally increased blood flow velocity in the proximal posterior cerebral artery and a sharp reduction in distal flow velocity. This case underscores the utility of noninvasive techniques to diagnose posterior artery stenosis: they were not only more economical than angiography but also spared the patient discomfort and risk.

Orthognatic therapy for the resolution of a presumed mandibular follicular cyst. Clinical case.

The case of a presumed mandibular follicular cyst associated with the retention of 4.5 in a 12 year-old patient is described. Objective examination revealed the absence of 4.5 in the dental arch. Orthopantomography revealed a monofocal area of radiotransparency with a sharp outline by 4.5 tooth. The lesion was treated only by fixed multiband orthodontic therapy to reopen the space in the dental arch. This treatment permitted the total remission of the cystic lesion without any surgical action, as confirmed by the following radiographical exams.

[Hypersensitivity of the carotid sinus in syncope and its diagnostic role: therapeutic implications and follow-up]. / Ipersensibilità del seno carotideo nella sincope e suo ruolo diagnostico: implicazioni terapeutiche e follow-up.

Our aim was to assess the incidence and clinical characteristics of carotid sinus hypersensitivity in a group of subjects suffering from syncope. The total number of patients was 118. Twenty-four of them (20%) were diagnosed as epileptics (first attack) and 38 (32%) as vasodepressors. 56 patients with unexplained syncope underwent carotid sinus massage during electrocardiographic registration and pressure monitoring. 41 patients were found to have carotid sinus hypersensitivity. 34 of these 41 patients received implantation of a pacemaker. Abnormal sinus node function was noted in 30, abnormal atrioventricular node function in 3 and combined abnormal sinus node and AV node function in 1. Furthermore three other patients who were negative to massage were implanted with a pacemaker because they had an organic heart disease and recurrent syncope. Different tests as 24-hour monitoring ecg and electrophysiologic study showed no better results in the diagnosis of syncope. Our data demonstrates the diagnostic importance of carotid sinus massage in the diagnosis of syncope. The validity of this method is confirmed by the 24 month follow-up.

[Incidence of exertion hypertension in normotensive individuals]. / Incidenza della ipertensione da sforzo nei normotesi.

Exercise hypertension is the blood pressure response to dynamic exercise stress which is considered excessive as compared to what is normally observed in a healthy population. It is a useful indicator to assist in detecting those persons who may develop sustained hypertension. Research has been conducted on a large number of patients, carefully selected using as criteria: arterial pressure, presence of other diseases and age. The examination has been conducted by observing the stressor test on the cycloergometer and annotating the Pa with the traditional method. The data was then analyzed using statistical methods. We conclude that at the moment of maximum effort the patients can be divided into two groups based upon PaD values superior or inferior to 20% of base values or to 95 mmHg. Those who exceed these values (43% of all patients studied) are considered as effort hypertensive subjects. The work's originality derives from the statistically proven consideration that the evaluation of PaD at the 8th minute of the test with cardiac rate between 70 and 90% of the maximum theoretical cardiac rate is predictive of effort hypertension. Hence continuation of the test can be avoided with advantages in terms of time and reduction of the generic risks inherent in carrying out a maximal test. Follow up on the patients is in progress.

Heart rate and blood pressure variability in orthostatic syncope.

The pathogenetic role of autonomic nervous system in the neurally mediated orthostatic vasodepressive syncope is unclear. upright tilt was used to assess the characteristics of autonomic tone during orthostatic stress. We studied 18 patients (mean age 26 +/- 5 years) suffering from vasodepressive orthostatic syncope and with positive response to a 30-minute 60 degrees upright tilt and a comparable control group with a negative response to the upright tilt test. Blood pressure and heart rate (RR Interval) were measured beat-by-beat; ECG, systolic (SAP) and diastolic arterial pressure (DAP) and respiration trace were recorded for spectral analysis. The most important result of the work is a different pattern of the parameters evaluated, between fainters and controls, in the last period of tilt test, just before the syncope, and in the fainters group between the first (at the beginning) and the last period (just before syncope) of tilting. Baseline heart rate, arterial pressure and spectral indices were similar and increased with tilting in both groups (Low Frequency: LF; High Frequency: HF; LF/HF ratio). Just before the syncope, we observed in fainters group a decrease of heart rate, blood pressure, LF-RR, LF-DAP, LF-SAP, LF/HF -RR, and an increase of HF-RR and of total power where compared to in the same subjects in the first period of tilt and in front of controls in the same period of tilt. The novel aspect of the work, regarding the autonomic control of heart rate and arterial pressure, expressed by spectral fluctuations and by haemodinamic parameters, is consistent with a reduced sympathetic reserve in the immediate pre-syncopal period.

Incidence of stroke in young adults in Florence, Italy.

A population-based study specifically addressing stroke in young adults (aged 15-44 years) was conducted in Florence, Italy, from 1983 to 1985. We identified 47 cases of first stroke by means of a daily check of the medical facilities of the city and nearby towns and a review of death certificates. Patients were assessed by a neurologist shortly after the onset of the stroke, and computed tomography or autopsy was performed in 96%. The average annual incidence rate for all stroke (cases per 100,000 population per year) was 9.0 (95% confidence interval 5.8-13.4) for males and 8.7 (95% confidence interval 5.5-13.0) for females. The average annual incidence rates for the pathologic types of stroke were 3.4 for cerebral infarction, 3.2 for subarachnoid hemorrhage, and 1.9 for intracerebral hemorrhage. The case-fatality ratio was 23.4% at 1 month. Among patients with ischemic strokes, atherosclerosis and cardiac disease accounted for 50% of the cases. Based on angiography or autopsy findings, aneurysm or arteriovenous malformation were demonstrated in 88% of the patients with subarachnoid hemorrhage. In 50% of the patients with intracerebral hemorrhage, no cause of bleeding was detected. Our study may supply information about stroke pathologic types in an unselected series of young adults.