ARIA 2016: Care pathways implementing emerging technologies for predictive medicine in rhinitis and asthma across the life cycle

The Allergic Rhinitis and its Impact on Asthma (ARIA) initiative commenced during a World Health Organization workshop in 1999. The initial goals were (1) to propose a new allergic rhinitis classification, (2) to promote the concept of multi-morbidity in asthma a

The electronic structure of disordered materials

SIGLEAvailable from British Library Document Supply Centre- DSC:D176411 / BLDSC - British Library Document Supply CentreGBUnited Kingdo

Parallel Application Software on High Performance Computers - Parallel Diagonalisation Routines.

In this report we list diagonalisation routines available for parallel computers. The methodology of each routine is outlined together with benchmark results on a typical matrix where available. Storage requirements and advantages and disadvantages of the method are also compared. The vast majority of these routines are available for real dense symmetric matrices only, although there is a known requirement for other data types -- such as Hermitian or structured sparse matrices. We will report on new codes as they become available. This report is available from http://www.dl.ac.uk/TCSC/HPCI/ c fl1996, Daresbury Laboratory. We do not accept any responsibility for loss or damage arising from the use of information contained in any of our reports or in any communication about our tests or investigations. ii CONTENTS iii Contents 1 Summary 1 1.1 Test Results : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : : 2 1.2 Recommendations : : : : : : : : : : :..

Large scale electronic structure calculations in the study of the condensed phase

We consider the role that large-scale electronic structure computations can now play in the modelling of the condensed phase. To structure our analysis, we consider four distict ways in which today's scientific targets can be re-scoped to take advantage of advances in computing resources: 1. time to solution-performing the same calculation, with delivery of the simulation in shorter elapsed time; 2. Size-applying today's methods to a more extensive problem; 3. Accuracy-replacing current physical models with more accurate ones; 4. Sampling-simultaneously studying more chemical or conformational states. Each of these offer some scientific rewards, but all present thenological challenges and it is likely that a mixture of approaches will be needed to make the best use of capability computing. We discuss some aspects of our work in each of these areas, including replicated and distributed data parallel implementations of GAMESS-UK, and approaches incorporating multi-level parallelism. Examples of the latter include pathway optimization using replica methods and task farming approaches to global optimization problems. We consider a typical application of GAMESS-UK to heterogeneous catalysis, and the role that large-scale DFT vibrational frequency calculations have played in the study of partial oxidation catalysts incorporating supported VOx species