Fujitsu (United Kingdom)

Recent developments in density functional theory (DFT) methods applicable to studies of large periodic systems are outlined. During the past three decades, DFT has become an essential part of computational materials science, addressing problems in materials design and processing. The theory allows us to interpret experimental data and to generate property data (such as binding energies of molecules on surfaces) for known materials, and also serves as an aid in the search for and design of novel materials and processes. A number of algorithmic implementations are currently being used, including ultrasoft pseudopotentials, efficient iterative schemes for solving the one-electron DFT equations, and computationally efficient codes for massively parallel computers. The first part of this article provides an overview of plane-wave pseudopotential DFT methods. Their capabilities are subsequently illustrated by examples including the prediction of crystal structures, the study of the compressibility of minerals, and applications to pressure-induced phase transitions. Future theoretical and computational developments are expected to lead to improved accuracy and to treatment of larger systems with a higher computational efficiency. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 77: 895–910, 2000

Software -- Software Engineering.

Chaste - Cancer, Heart And Soft Tissue Environment - is an open source C++ library for the computational simulation of mathematical models developed for physiology and biology. Code development has been driven by two initial applications: cardiac electrophysiology and cancer development. A large number of cardiac electrophysiology studies have been enabled and performed, including high-performance computational investigations of defibrillation on realistic human cardiac geometries. New models for the initiation and growth of tumours have been developed. In particular, cell-based simulations have provided novel insight into the role of stem cells in the colorectal crypt. Chaste is constantly evolving and is now being applied to a far wider range of problems. The code provides modules for handling common scientific computing components, such as meshes and solvers for ordinary and partial differential equations (ODEs/PDEs). Re-use of these components avoids the need for researchers to 're-invent the wheel' with each new project, accelerating the rate of progress in new applications. Chaste is developed using industrially-derived techniques, in particular test-driven development, to ensure code quality, re-use and reliability. In this article we provide examples that illustrate the types of problems Chaste can be used to solve, which can be run on a desktop computer. We highlight some scientific studies that have used or are using Chaste, and the insights they have provided. The source code, both for specific releases and the development version, is available to download under an open source Berkeley Software Distribution (BSD) licence at http://www.cs.ox.ac.uk/chaste, together with details of a mailing list and links to documentation and tutorials.

We will show that ocean-reflected signals from the global positioning system (GPS) navigation satellite constellation can be detected from a low-earth orbiting satellite and that these signals show rough correlation with independent measurements of the sea winds. We will present waveforms of ocean-reflected GPS signals that have been detected using the experiment onboard the United Kingdom's Disaster Monitoring Constellation satellite and describe the processing methods used to obtain their delay and Doppler power distributions. The GPS bistatic radar experiment has made several raw data collections, and reflected GPS signals have been found on all attempts. The down linked data from an experiment has undergone extensive processing, and ocean-scattered signals have been mapped across a wide range of delay and Doppler space revealing characteristics which are known to be related to geophysical parameters such as surface roughness and wind speed. Here we will discuss the effects of integration time, reflection incidence angle and examine several delay-Doppler signal maps. The signals detected have been found to be in general agreement with an existing model (based on geometric optics) and with limited independent measurements of sea winds; a brief comparison is presented here. These results demonstrate that the concept of using bistatically reflected global navigation satellite systems signals from low earth orbit is a viable means of ocean remote sensing.

Decomposition processes of beech leaf litter were studied over a 3‐year period in a cool temperate deciduous forest in Japan. Organic chemical and nutrient dynamics, fungal biomass and succession were followed on upper (Moder) and lower (Mull) of a forest slope. Litter decomposition rates were similar between the sites. Nutrient dynamics of the decomposing litter was categorized into two types: weight changes in nitrogen and phosphorus showed two phases, the immobilization (0–21 months) and the mobilization phase (21–35 months), while those in potassium, calcium and magnesium showed only the mobilization phase. The rate of loss of organic chemical constituents was lignin < holocellulose < soluble carbohydrate < polyphenol in order. The changes in lignocellulose index (LCI), the ratio of holocellulose in lignin and holocellulose, were significantly correlated to the changes in nitrogen and phosphorus concentrations during the decomposition. During the immobilization phase, increase in total fungal biomass contributed to the immobilization of nitrogen and phosphorus. The percentage of clamp‐bearing fungal biomass (biomass of the Basidiomycota) to total fungal biomass increased as the decomposition proceeded and was significantly correlated to LCI. Two species in the xylariaceous Ascomycota were dominantly isolated by the surface sterilization method from decomposing litter collected in the 11th month. The organic chemical, nitrogen and phosphorus dynamics during the decomposition were suggested to be related to the ingrowth, substrate utilization and succession of the Xylariaceae and the Basidiomycota. Twenty‐one species in the other Ascomycota and the Zygomycota isolated by the washing method were classified into three groups based on their occurrence patterns: primary saprophytes, litter inhabitants and secondary sugar fungi. These species showed different responses to LCI and soluble carbohydrate concentration of the litter between the groups.

Equilibrium dissociation energies De of the benzene–argon van der Waals complex are calculated in the ground state S0 and in the excited state S1 using integral-direct coupled cluster methods. The results confirm previous investigations of S0, showing that high quality correlation consistent basis sets and connected triple excitations are imperative for a good description of the van der Waals complex. We estimate the CCSD(T) dissociation energy De=389±2 cm−1 for the ground state S0. Using the CCSD linear response approach the frequency shift (redshift) δνe=19 cm−1 is obtained. Accurate spectroscopic structural data and frequency shifts δν0 for the 601 band of the S1←S0 transition are available for most of the benzene–rare gas atom complexes. However, the experimental determination of absolute dissociation energies of these complexes is connected with much larger uncertainties. The theoretical result agrees very well with the experimentally available redshift, showing that integral-direct coupled cluster methods will become an important tool in the study of van der Waals complexes in the future.

As the limitations of the plane-wave basis set are creating practical problems it is important to find alternatives without these limitations. In this paper basis sets constructed from numerical atomic-type orbitals are investigated for silicon, carbon, and aluminum. Modest basis sets are found to give accuracies comparable to those found from typical plane-wave simulations for a wide range of coordinations and mechanical properties.

Overture is a community-based initiative that aims to develop a common open-source platform integrating a range of tools for constructing and analysing formal models of systems using VDM. The mission is to both provide an industrial-strength tool set for VDM and also to provide an environment that allows researchers and other stakeholders to experiment with modifications and extensions to the tools and language. This paper presents the current status and future vision of the Overture project.

We often encounter in distributed systems the need to model, access, and manage state. This state may be, for example, data in a purchase order, service level agreements representing resource availability, or the current load on a computer. We introduce two closely related approaches to modeling and manipulating state within a Web services (WS) framework: the Open Grid Services Infrastructure (OGSI) and WS-Resource Framework (WSRF). Both approaches define conventions on the use of the Web service definition language schema that enable the modeling and management of state. OGSI introduces the idea of a stateful Web service and defines approaches for creating, naming, and managing the lifetime of instances of services; for declaring and inspecting service state data; for asynchronous notification of service state change; for representing and managing collections of service instances; and for common handling of service invocation faults. WSRF refactors and evolves OGSI to exploit new Web services standards, specifically WS-addressing, and to respond to early implementation and application experiences. WSRF retains essentially all of the functional capabilities present in OGSI, while changing some syntax (e.g., to exploit WS-addressing) and also adopting a different terminology in its presentation. In addition, WSRF partitions OGSI functionality into five distinct composable specifications. We explain the relationship between OGSI and WSRF and the related WS-notification specifications, explain the common requirements that both address, and compare and contrast the approaches taken to the realization of those requirements.

South Asia is a region of complex atmospheric dynamics and therefore changes resulting from increasing greenhouse gas concentrations, combined with existing vulnerability to extreme weather events such as flooding, could put the region at particular risk from climate change. However, current climate projections for the region show a range of uncertainty, particularly in terms of changes in the variability and extremes of precipitation. Focusing on Bangladesh and the region encompassing parts of the Ganges, Brahmaputra and Meghna river basins, we aim to explore and quantify climate model uncertainty in climate change projections for the 21(st) century. We use results from a 17-member perturbed physics ensemble of projections from a global climate model which have been used to drive a higher resolution (25 km) regional climate model over the south Asia region from 1971 to 2099. The range of temperature and precipitation responses across the ensemble are assessed including representation of the annual cycle, trends, and changes in precipitation extremes. The 17 ensemble members consistently simulate increasing annual mean temperatures by 2100 compared with present day, ranging between 2.6 °C and 4.8 °C. Additionally, all ensemble members indicate increasing annual precipitation by 2100 of between around 8% and 28%, though with interdecadal variability which results in one ensemble member showing a slight decrease in precipitation in the mid-century period. The frequency of light precipitation events is projected to decrease in the future, but with an increase in the frequency of heavy events. Three members of the climate model ensemble, representing a range of projected climate outcomes, have been selected for use in further impacts modelling for the region.

Contemporary technology offers many benefits to older people, but these are often rendered inaccessible through poor software design. As the Internet increasingly becomes a source of information and services it is vital to ensure that older people can access these resources. As part of project funded by the UK government, a multi-disciplinary team set out to develop usable software that would help to introduce older people to the Internet. The first step was to develop an email system for older people with no experience of Internet use. The project was intended to show that it is possible to design usable technology for this group and to explore some of the issues involved in doing so. Design and technical challenges necessitated various tradeoffs. The system produced demonstrated the success of the design decisions: it was significantly easier to use than, and preferred to, a commercial equivalent by a group of older people with no experience of Internet use. © 2005 Elsevier B.V. All rights reserved.

Ultra-broadband mm-wave wireless data transmission at 240 GHz carrier frequency is demonstrated successfully over a distance of 40m using a direct conversion MMIC-based RF front end. A new generation 64GS/s Fujitsu DAC evaluation board provides 64Gbit/s and 96Gbit/s data rates for QPSK and 8-PSK modulated baseband signals. The overall link performance is evaluated in terms of error vector magnitude (EVM) measurement. For the QPSK and 8-PSK data transmission EVM measurement shows values of 23.7% and 21.6%, respectively.

In quantum communication networks, wires represent well-defined trajectories along which quantum systems are transmitted. In spite of this, trajectories can be used as a quantum control to govern the order of different noisy communication channels, and such a control has been shown to enable the transmission of information even when quantum communication protocols through well-defined trajectories fail. This result has motivated further investigations on the role of the superposition of trajectories in enhancing communication, which revealed that the use of quantum control of parallel communication channels, or of channels in series with quantum-controlled operations, can also lead to communication advantages. Building upon these findings, here we experimentally and numerically compare different ways in which two trajectories through a pair of noisy channels can be superposed. We observe that, within the framework of quantum interferometry, the use of channels in series with quantum-controlled operations generally yields the largest advantages. Our results contribute to clarify the nature of these advantages in experimental quantum-optical scenarios, and showcase the benefit of an extension of the quantum communication paradigm in which both the information exchanged and the trajectory of the information carriers are quantum.

This paper reports the results of an empirical investigation of the relationships between effort expended, time scales, and project size for software project development. The observed relationships were compared with those predicted by Lawrence Putnam's Rayleigh curve model and Barry Boehm's COCOMO model. The results suggested that although the form of the basic empirical relationships were consistent with the cost models, the COCOMO model was a poor estimator of cost for the current data set and the data did not follow the Rayleigh curve suggested by Putnam. However, the results did suggest that it was possible to develop cost models tailored to a particular environment and to improve the precision of the models as they are used during the development cycle by including additional information such as the known effort for the early development phases. The paper finishes by discussing some of the problems involved in developing useful cost models.

This paper addresses the problem of selecting the optimum training sequence for channel estimation in communication systems over time-dispersive channels. By processing in the frequency domain, a new explicit form of search criterion is found, the gain loss factor (GLF), which minimizes the variance of the estimation error and is easy to compute. Theoretical upper and lower bounds on the GLF are derived. An efficient directed search strategy and optimal sequences up to length 42 are given. These sequences are optimal only for frequency domain estimation, not for time domain estimation.

The term "explainable AI" refers to the goal of producing artificially intelligent agents that are capable of providing explanations for their decisions. Some models (e.g., rule-based systems) are designed to be explainable, while others are less explicit "black boxes" for which their reasoning remains a mystery. One example of the latter is the neural network, and over the past few decades, researchers in the field of neural-symbolic integration (NSI) have sought to extract relational knowledge from such networks. Extraction from deep neural networks, however, has remained a challenge until recent years in which many methods of extracting distinct, salient features from input or hidden feature spaces of deep neural networks have been proposed. Furthermore, methods of identifying relationships between these features have also emerged. This article presents examples of old and new developments in extracting relational explanations in order to argue that the latter have analogies in the former and, as such, can be described in terms of long-established taxonomies and frameworks presented in early neural-symbolic literature. We also outline potential future research directions that come to light from this refreshed perspective.

A multidisciplinary team from industry, government, and academia developed prototype email, Web search, and navigation systems for users over 60 years old who were inexperienced in using computers and had never used the Internet. The academics encountered problems in persuading other team members of the specific challenges of designing for and working with older people. A number of ways of overcoming such challenges were implemented, and the final “radically simple” systems evaluated by a team of older people. The collaboration highlighted the conflicting pressures of the commercial world and the time and patience needed to design for older users.

In HSDPA, a set of modulation and coding schemes (MCS) are applied in downlink data transmission. These MCS schemes are adaptively selected in response to channel propagation conditions. During the selection process, adaptive threshold values at the switching points are needed so that the maximum channel capacity is utilized in terms of bits/s/Hz. It has been suggested (see NEC and Telecom Modus, 3GPP TSG RAN WG1, Technical Document R1-01-0589, 2001) to use SIR as well as ACK/NACK information of the HARQ scheme to control threshold values that decide modulation and coding schemes. We further develop this algorithm to provide more stable, and hence higher, throughput results. In cooperation with ACK/NACK information of the HARQ scheme, the threshold values are only updated when the downlink SIR falls close (i.e. /spl plusmn//spl alpha/ dB) to one of the current threshold values of the received MCS level, otherwise the threshold value remains at its current level. Simulation results show that the proposed algorithm provides a significant increase of throughput performance in different radio propagation conditions.

Electroencephalogram (EEG) plays an important role in E-healthcare systems, especially in the mental healthcare area, where constant and unobtrusive monitoring is desirable. In the context of OPTIMI project, a novel, low cost, and light weight wearable EEG sensor has been designed and produced. In order to improve the performance and reliability of EEG sensors in real-life settings, we propose a method to evaluate the quality of EEG signals, based on which users can easily adjust the connection between electrodes and their skin. Our method helps to filter invalid EEG data from personal trials in both domestic and office settings. We then apply an algorithm based on Discrete Wavelet Transformation (DWT) and Adaptive Noise Cancellation (ANC) which has been designed to remove ocular artifacts (OA) from the EEG signal. DWT is applied to obtain a reconstructed OA signal as a reference while ANC, based on recursive least squares, is used to remove the OA from the original EEG data. The newly produced sensors were tested and deployed within the OPTIMI framework for chronic stress detection. EEG nonlinear dynamics features and frontal asymmetry of theta, alpha, and beta bands have been selected as biological indicators for chronic stress, showing relative greater right anterior EEG data activity in stressful individuals. Evaluation results demonstrate that our EEG sensor and data processing algorithms have successfully addressed the requirements and challenges of a portable system for patient monitoring, as envisioned by the EU OPTIMI project.

A 100G coherent receiver needs 4 56Gs/s ADCs and a tera-OPs DSP which dissipate only tens of watts. This paper discusses the forces pushing towards a single-chip CMOS solution, and the challenges in realising this.