New Levels Of Accuracy Research Articles

Sparse tensor based nuclear gradients for periodic Hartree-Fock and low-scaling correlated wave function methods in the CP2K software package: A massively parallel and GPU accelerated implementation.

The development of novel double-hybrid density functionals offers new levels of accuracy and is leading to fresh insights into the fundamental properties of matter. Hartree-Fock exact exchange and correlated wave function methods, such as second-order Møller-Plesset (MP2) and direct random phase approximation (dRPA), are usually required to build such functionals. Their high computational cost is a concern, and their application to large and periodic systems is, therefore, limited. In this work, low-scaling methods for Hartree-Fock exchange (HFX), SOS-MP2, and direct RPA energy gradients are developed and implemented in the CP2K software package. The use of the resolution-of-the-identity approximation with a short range metric and atom-centered basis functions leads to sparsity, allowing for sparse tensor contractions to take place. These operations are efficiently performed with the newly developed Distributed Block-sparse Tensors (DBT) and Distributed Block-sparse Matrices (DBM) libraries, which scale to hundreds of graphics processing unit (GPU) nodes. The resulting methods, resolution-of-the-identity (RI)-HFX, SOS-MP2, and dRPA, were benchmarked on large supercomputers. They exhibit favorable sub-cubic scaling with system size, good strong scaling performance, and GPU acceleration up to a factor of 3. These developments will allow for double-hybrid level calculations of large and periodic condensed phase systems to take place on a more regular basis.

Breast cancer risk assessment and early diagnosis using Principal Component Analysis and support vector machine techniques

Breast cancer (BCa) is one of the leading causes of cancer mortality among women globally and the specific causes of the disease remain unknown, but studies have shown several risk factors associated with the morbid condition. Breast cancer risk assessment and diagnosis can be achieved using clinical acumen of physicians, medical imaging and computational techniques. Early diagnosis has been identified as one of the ways to reduce BCa mortality. However, accuracy of the diagnosis is not always guaranteed due to human error; radiologists' divergent results from interpretations given to medical images; and computational errors due to use of data imbued with some errors. Thus, in this study, we adopted the hybrid of Principal Component Analysis (PCA) and Support Vector Machine (SVM) to develop BCa risk assessment and early diagnosis model (i.e. BC-RAED) that is capable of accurately establishing BCa at the early stage. PCA was used to extract features at the first preprocessing and the features were further reduced after the second preprocessing. The multi pre-processed data were assessed for breast cancer's risk and diagnosis using SVM. BC-RAED presents accuracy of 97.62%, sensitivity of 95.24% and specificity of 100% on BCa risk assessment and diagnosis. The new levels of accuracy, sensitivity and specificity were significant at 5% level of significance (p < 0.05) when compared with documented values in literature and this confirmed the viability of BC-RAED. Based on this result, it was concluded that BC-RAED has the potential to multi pre-process breast cancer data and classify patients into likely and unlikely categories, based on risk factors, and classify cancer cases into malignant and benign, based on established technical indicators reported in literature. • Breast cancer risk assessment and early diagnosis model (BC-RAED) is proposed. • Features are extracted using Principal Component Analysis method. • Risk assessment and diagnosis are done using Support Vector Machine technique. • The performance of BC-RAED shows 7.62% accuracy, 95.24% sensitivity and 100% specificity.

Convolutional neural networks as aid in core lithofacies classification

Artificial intelligence methods have a very wide range of applications. From speech recognition to self-driving cars, the development of modern deep-learning architectures is helping researchers to achieve new levels of accuracy in different fields. Although deep convolutional neural networks (CNNs) (a kind of deep-learning technique) have reached or surpassed human-level performance in image recognition tasks, little has been done to transport this new image classification technology to geoscientific problems. We have developed what we believe to be the first use of CNNs to identify lithofacies in cores. We use highly accurate models (trained with millions of images) and transfer learning to classify images of cored carbonate rocks. We found that different modern CNN architectures can achieve high levels of lithologic image classification accuracy (approximately 90%) and can aid in the core description task. This core image classification technique has the potential to greatly standardize and accelerate the description process. We also provide the community with a new set of labeled data that can be used for further geologic/data science studies.

Validation of the Block Walk Method for Assessing Physical Activity occurring on Sidewalks/Streets.

The block walk method (BWM) is one of the more common approaches for assessing physical activity (PA) performed on sidewalks/streets; however, it is non-technical, labor-intensive, and lacks validation. This study aimed to validate the BWM and examine the potential for using a wearable video device (WVD) to assess PA occurring on sidewalks/streets. Trained observers (one wearing and one not wearing the WVD) walked together and performed the BWM according to a previously developed protocol along routes in low, medium, and high walkable areas. Two experts then reviewed the videos. A total of 1150 (traditional) and 1087 (video review) individuals were observed during 900 min of observation. When larger numbers of individuals were observed, the traditional method overestimated the overall number of people as well as those walking and sitting/standing, while underestimating the number of runners. Valid estimates of PA occurring on sidewalks/streets can be obtained by the traditional BWM in low and medium walkability areas and/or with non-common activities (cycling); however, its validity is questionable when sidewalks/streets use volume is high. The use of WVDs in PA assessment has the potential to establish new levels of accuracy, reduce resource requirements, and open up the possibility for retrospective analysis.

Determination of enthalpies (‘Heats’) of formation

AbstractDetermination of enthalpies of formation, now well into its second century, continues to be an active research field. Classical combustion thermochemistry, known by Lavoisier, is carried out with precision in several laboratories, though usually on the microscale, as appropriate to the small quantities of rare or unstable species preparative chemists are able to win and purify. Nonclassical methods such as differential scanning calorimetry and proton emission techniques are practiced. Enthalpy estimation based on additivity has been brought to an improved level of accuracy, and its basis in molecular structure has been examined with the goal of achieving maximum simplicity. Discrepancies between experimental results and additive estimates due to ‘special effects’ have brought about a considerable amount of causative speculation in the literature. Quantum mechanical methods have enjoyed increased proliferation through new methods of finding enthalpies of formation and other thermochemical and molecular properties such as heat capacity and entropy. Powerful basis set and configuration interaction software is available within the Gaussian© suites of programs. New levels of accuracy, in the kilojoules per mole range, have been achieved by Wn methods, and wider generality is enjoyed by methods based on density functional theory. New tabulation methods have been introduced that use computer error estimation procedures to root out flawed experimental results and increase overall reliability of the data one selects from the compilation.This article is categorized under: Structure and Mechanism &gt; Molecular Structures

Interactive deformable models with quadratic bases in Bernstein–Bézier-form

We present a physically based interactive simulation technique for de formable objects. Our method models the geometry as well as the displacements using quadratic basis functions in Bernstein–Bezier form on a tetrahedral finite element mesh. The Bernstein–Bezier formulation yields significant advantages compared to approaches using the monomial form. The implementation is simplified, as spatial derivatives and integrals of the displacement field are obtained analytically avoiding the need for numerical evaluations of the elements’ stiffness matrices. We introduce a novel traversal accounting for adjacency in order to accelerate the reconstruction of the global matrices. We show that our proposed method can compensate the additional effort introduced by the co-rotational formulation to a large extent. We validate our approach on several models and demonstrate new levels of accuracy and performance in comparison to current state-of-the-art.

An evaluation of solar radiation pressure strategies for the GPS constellation

The subtle effects of different Global Positioning System (GPS) satellite force models are becoming apparent now that mature processing strategies are reaching new levels of accuracy and precision. For this paper, we tested several approaches to solar radiation pressure (SRP) modeling that are commonly used by International GNSS Service (IGS) analysis centers. These include the GPS Solar Pressure Model (GSPM; Bar-Sever and Kuang in The Interplanetary Network Progress Report 42-160, 2005) and variants of the so-called DYB model (Springer et al. in Adv Space Res 23:673–676, 1999). Our results show that currently observed differences between GPS orbit solutions from the various IGS analysis centers are in large part explained by differences between their respective approaches to modeling SRP. DYB-based strategies typically generate orbit solutions that have the smallest differences with respect to the IGS final combined solution, largely because the DYB approach is most commonly used by the contributing analysis centers. However, various internal and external metrics, including ambiguity resolution statistics and satellite laser ranging observations, support continued use of the GSPM-based approach for precise orbit determination of the GPS constellation, at least when using the GIPSY-OASIS software.

Article

The accelerated development of laser methods for manipulating the internal state and motion of atoms, and the recent primary evaluation in France of a cesium frequency standard using cold atoms in an atomic fountain configuration, allow the frontiers of time metrology, accuracy, and stability to be pushed near parts in the 1016 level, a factor of 100 over the present primary laboratory clocks. These positive results revived the development of more accurate cesium atomic clocks, and the Institute of National Measurement Standards (INMS), of the National Research Council of Canada (NRC) is undertaking a cesium-fountain project aimed at reaching these new levels of accuracy and stability. This paper reviews its present status. To appreciate the considerable impact of cold atoms in time and frequency metrology, we begin by recalling the background principles of traditional cesium frequency standards, their typical performance and main limitations. After introducing the important theoretical results essential to understanding the techniques of laser cooling and magneto-optical trapping, we focus on describing the characterization and control of our magneto-optical trap (MOT) and report the parameters that allow us to fill the trap with a few million atoms in less than a second and cool them to a temperature lower than 5 muK using optical molasses. We will describe the specifics of our cesium-fountain prototype, which operates with a 2-dimensional moving molasses. This special configuration is applicable for multipulse operation of the fountain, which can greatly relax the local oscillator requirements for time keeping. Finally, progress toward our objective of launching cooled atoms, at a rate of one ensemble per second, at speeds of 7 m/s, for a fountain with an interrogation time of about 1 s, will be analysed.PACS Nos.: 06.20, 06.30, and 32.80P

Cesium-fountain development at the National Research Council of Canada

The accelerated development of laser methods for manipulating the internal state and motion of atoms, and the recent primary evaluation in France of a cesium frequency standard using cold atoms in an atomic fountain configuration, allow the frontiers of time metrology, accuracy, and stability to be pushed near parts in the 10 level, a factor of 100 over the present primary laboratory clocks. These positive results revived the development of more accurate cesium atomic clocks, and the Institute of National Measurement Standards (INMS), of the National Research Council of Canada (NRC) is undertaking a cesium- fountain project aimed at reaching these new levels of accuracy and stability. This paper reviews its present status. To appreciate the considerable impact of cold atoms in time and frequency metrology, we begin by recalling the background principles of traditional cesium frequency standards, their typical performance and main limitations. After introducing the important theoretical results essential to understanding the techniques of laser cooling and magneto-optical trapping, we focus on describing the characterization and control of our magneto-optical trap (MOT) and report the parameters that allow us to fill the trap with a few million atoms in less than a second and cool them to a temperature lower than 5 >K using optical molasses. We will describe the specifics of our cesium-fountain prototype, which operates with a 2-dimensional moving molasses. This special configuration is applicable for multipulse operation of the fountain, which can greatly relax the local oscillator requirements for time keeping. Finally, progress toward our objective of launching cooled atoms, at a rate of one ensemble per second, at speeds of 7 m/s, for a fountain with an interrogation time of about 1 s, will be analysed.