Determining the quality of mathematical software using reference data sets

This paper describes a methodology for evaluating the numerical accuracy of software that performs mathematical calculations. The authors explain how this methodology extends the concept of metrological traceability, which is fundamental to measurement, to include software quality. Overviews of two European Union-funded projects are also presented. The first project developed an infrastructure to allow software to be verified by testing, via the internet, using reference data sets. The primary focus of the project was software used within systems that make physical measurements. The second project, currently underway, explores using this infrastructure to verify mathematical software used within general scientific and engineering disciplines. Publications on using reference data sets for the verification of mathematical software are usually intended for a readership specialising in measurement science or mathematics. This paper is aimed at a more general readership, in particular software quality specialists and computer scientists. Further engagement with experts in these disciplines will be helpful to the continued development of this application of software quality

Theoretical study of ferroelectric potassium nitrate

We present a detailed study of the structural behavior and polarization reversal mechanism in phase III of KNO$_3$, an unusual ferroelectric material in which the nitrate groups rotate during polarization reversal. This material was one of several studied in a previous work [O. Di\'eguez and D. Vanderbilt, Phys. Rev. Lett. {\bf 96}, 056401 (2006)] where methods were described for computing curves of energy versus electric polarization. In the present work we extend and systematize the previous first-principles calculations on KNO$_3$, and analyze in detail a two-parameter model in which the energy of the system is written as a low-order expansion in the polarization and the nitrate group orientation. We confirm that this model reproduces the first-principles results for KNO$_3$ very well and construct its parameter-space phase diagram, describing regions where unusual triple-well potentials appear. We also present first-principles calculations of KNO$_3$ under pressure, finding that its energy-versus-polarization curves change character by developing a first-derivative discontinuity at zero polarization.Comment: Replaced with extended versio

Superconductivity Controlled by Polarization in Field-Effect Devices of Confined Geometry

We propose a concept for superconducting electric field-effect devices based on superconducting films sandwiched between ferroelectric layers. We provide theoretical calculations that indicate how the field effect in these devices could be amplified, which can be experimentally probed even at the current stage of film fabrication techniques.Comment: to appear in Applied Physics Letters, 3 pages RevTeX4, 3 figure

Multimodal and ubiquitous computing systems: supporting independent-living older users

We document the rationale and design of a multimodal interface to a pervasive/ubiquitous computing system that supports independent living by older people in their own homes. The Millennium Home system involves fitting a resident’s home with sensors – these sensors can be used to trigger sequences of interaction with the resident to warn them about dangerous events, or to check if they need external help. We draw lessons from the design process and conclude the paper with implications for the design of multimodal interfaces to ubiquitous systems developed for the elderly and in healthcare, as well as for more general ubiquitous computing applications

Ferroelectricity in ultra-thin perovskite films

We report studies of ferroelectricity in ultra-thin perovskite films with realistic electrodes. The results reveal stable ferroelectric states in thin films less than 10 \AA thick with polarization normal to the surface. Under short-circuit boundary conditions, the screening effect of realistic electrodes and the influence of real metal/oxide interfaces on thin film polarization are investigated. Our studies indicate that metallic screening from the electrodes is affected by the difference in work functions at oxide surfaces. We demonstrate this effect in ferroelectric PbTiO$_3$ and BaTiO$_3$ films.Comment: 4 pages in REVTEX4, 4 epsf figure

Modulation of Superconducting Properties by Ferroelectric Polarization in Confined FE-S-FE Films

We show that the electric polarization at the interface with ultrathin superconducting (S) films sandwiched between ferroelectric (FE) layers allows achievement of substantially stronger modulation of inner carrier density and superconducting transition temperature as compared to FE-S bilayers typically used in superconducting FETs. We find that not only the larger penetration depths but also the pairing symmetry should be responsible for the fact that the electric field effect in high temperature superconductors is much stronger than in conventional systems. Discussing the advantages of multilayers, we propose a novel design concept for superconducting electric field-effect transistors based on ferroelectric films.Comment: 5 pages RevTex4, 6 figure

Outpatient Emergency Department Utilization: Measurement and Prediction: A Dissertation

Approximately half of all emergency department (ED) visits are primary-care sensitive (PCS) – meaning that they could potentially be avoided with timely, effective primary care. Reducing undesirable types of healthcare utilization (including PCS ED use) requires the ability to define, measure, and predict such use in a population. In this retrospective, observational study, we quantified ED use in 2 privately insured populations and developed ED risk prediction models. One dataset, obtained from a Massachusetts managed-care network (MCN), included data from 2009-11. The second was the MarketScan database, with data from 2007-08. The MCN study included 64,623 individuals enrolled for at least 1 base-year month and 1 prediction-year month in Massachusetts whose primary care provider (PCP) participated in the MCN. The MarketScan study included 15,136,261 individuals enrolled for at least 1 base-year month and 1 prediction-year month in the 50 US states plus DC, Puerto Rico, and the US Virgin Islands. We used medical claims to identify principal diagnosis codes for ED visits, and scored each according to the New York University Emergency Department algorithm. We defined primary-care sensitive (PCS) ED visits as those in 3 subcategories: nonemergent, emergent but primary-care treatable, and emergent but preventable/avoidable. We then: 1) defined and described the distributions of 3 ED outcomes: any ED use; number of ED visits; and a new outcome, based on the NYU algorithm, that we call PCS ED use; 2) built and validated predictive models for these outcomes using administrative claims data; 3) compared the performance of models predicting any ED use, number of ED visits, and PCS ED use; 4) enhanced these models by adding enrollee characteristics from electronic medical records, neighborhood characteristics, and payor/provider characteristics, and explored differences in performance between the original and enhanced models. In the MarketScan sample, 10.6% of enrollees had at least 1 ED visit, with about half of utilization scored as PCS. For the top risk group (those in the 99.5th percentile), the model’s sensitivity was 3.1%, specificity was 99.7%, and positive predictive value (PPV) was 49.7%. The model predicting PCS visits yielded sensitivity of 3.8%, specificity of 99.7%, and PPV of 40.5% for the top risk group. In the MCN sample, 14.6% (±0.1%) had at least 1 ED visit during the prediction period, with an overall rate of 18.8 (±0.2) visits per 100 persons and 7.6 (±0.1) PCS ED visits per 100 persons. Measuring PCS ED use with a threshold-based approach resulted in many fewer visits counted as PCS, discarding information unnecessarily. Out of 45 practices, 5 to 11 (11-24%) had observed values that were statistically significantly different from their expected values. Models predicting ED utilization using age, sex, race, morbidity, and prior use only (claims-based models) had lower R2 (ranging from 2.9% to 3.7%) and poorer predictive ability than the enhanced models that also included payor, PCP type and quality, problem list conditions, and covariates from the EMR, Census tract, and MCN provider data (enhanced model R2 ranged from 4.17% to 5.14%). In adjusted analyses, age, claims-based morbidity score, any ED visit in the base year, asthma, congestive heart failure, depression, tobacco use, and neighborhood poverty were strongly associated with increased risk for all 3 measures (all P\u3c.001)

The structure of electronic polarization and its strain dependence

The \phi(\kpp)\sim \kpp relation is called polarization structure. By density functional calculations, we study the polarization structure in ferroelectric perovskite PbTiO$_3$, revealing (1) the \kpp point that contributes most to the electronic polarization, (2) the magnitude of bandwidth, and (3) subtle curvature of polarization dispersion. We also investigate how polarization structure in PbTiO$_3$ is modified by compressive inplane strains. The bandwidth of polarization dispersion in PbTiO$_3$ is shown to exhibit an unusual decline, though the total polarization is enhanced. As another outcome of this study, we formulate an analytical scheme for the purpose of identifying what determine the polarization structure at arbitrary \kpp points by means of Wannier functions. We find that \phi(\kpp) is determined by two competing factors: one is the overlaps between neighboring Wannier functions within the plane {\it perpendicular} to the polarization direction, and the other is the localization length {\it parallel} to the polarization direction. Inplane strain increases the former while decreases the latter, causing interesting non-monotonous effects on polarization structure. Finally, polarization dispersion in another paradigm ferroelectric BaTiO$_3$ is discussed and compared with that of PbTiO$_3$.Comment: 5 Figure

Interfacial Nitrone 1,3-Dipolar Cycloadditions for Modification of Monolayer Protected Gold Nanoparticles

The ability to manipulate the interfacial environment of monolayer protected gold nanoparticles (MPNs) is critical for the understanding and development in their potential application. While various methods for the incorporation of functionality onto MPNs are available, many require tedious synthesis dependant solely upon its application. A result of this is the development of a multifunctional MPN that can serve as a platform and has the potential to undergo multiple organic transformations at the interface, offering a powerful tool in the exploitation of the MPNs unique chemical environment. This thesis looks to examine the use of a maleimide modified-MPN as a template and its ability to undergo the 1,3-dipolar cycloaddition reaction with a series of nitrones under ambient and high-pressure conditions. Expanding the scope of this reaction to the investigation in synthesizing a nitrone modified-MPN and examine its ability to undergo the 1,3-dipolar cycloaddition reaction with a series of dipolarophiles under ambient and high-pressure conditions

Evolution of the rates of mass wasting and fluvial sediment transfer from the epicentral area of the 1999, Mw 7.6 earthquake

The 1999 Chichi earthquake (Mw=7.6) triggered more than 20,000 landslides in the epicentral area in central west Taiwan, and subsequent typhoons have caused an even larger number of slope failures. As a result, the suspended sediment load of the epi- central Choshui River has increased dramatically. Measurements of suspended sedi- ment at a downstream gauging station indicate that the unit sediment concentration increased about six times due to the earthquake, and decreased exponentially due to flushing by subsequent typhoons. The e-folding time scale of the seismic perturbation of sediment transfer in the Choshui River is 3-5 years. Based on this estimate of the de- cay of the erosional response to the earthquake, a mass balance can be calculated for the earthquake, including co-seismic uplift and subsidence, post-seismic relaxation, and erosion. This mass balance shows that the Chi-Chi earthquake has acted to build ridge topography in the hanging wall of the fault, but in the far field, some destruc- tion of topography has occurred. However, our estimate of seismically-driven erosion may be incomplete. A detailed analysis of landsliding in the Chenyoulan tributary of the Choshui River indicates that most co-and post seismic landslide debris remains on hillslopes within the catchment. Recent typhoons have continued to cause high rates of landsliding high in the landscape, but rates of mass wasting near the stream net- work have decreased. The full geomorphic response to the Chi-Chi earthquake may be much larger, and more protracted than indicated by river gauging data