Structure and properties of intermetallic ternary rare earth compounds

The so called material science is an always growing field in modern research. For the development of new materials not only the experimental characterization but also theoretical calculation of the electronic structure plays an important role. A class of compounds that has attracted a great deal of attention in recent years is known as REME compounds. These compounds are often referred to with RE designating rare earth, actinide or an element from group 1 - 4, M representing a late transition metal from groups 8 - 12, and E belonging to groups 13 - 15. There are more than 2000 compounds with 1:1:1 stoichiometry belonging to this class of compounds and they offer a broad variety of different structure types. Although many REME compounds are know to exist, mainly only structure and magnetism has been determined for these compounds. In particular, in the field of electronic and transport properties relatively few efforts have been made. The main focus in this study is on compounds crystallizing in MgAgAs and LiGaGe structure. Both structures can only be found among 18 valence electron compounds. The f electrons are localized and therefor not count as valence electrons. A special focus here was also on the magnetoresistance effects and spintronic properties found among the REME compounds. An examination of the following compounds was made: GdAuE (E = In, Cd, Mg), GdPdSb, GdNiSb, REAuSn (RE = Gd, Er, Tm) and RENiBi (RE = Pr, Sm, Gd - Tm, Lu). The experimental results were compared with theoretic band structure calculations. The first half metallic ferromagnet with LiGaGe structure (GdPdSb) was found. All semiconducting REME compounds with MgAgAs structure show giant magnetoresistance (GMR) at low temperatures. The GMR is related to a metal-insulator transition, and the value of the GMR depends on the value of the spin-orbit coupling. Inhomogeneous DyNiBi samples show a small positive MR at low temperature that depends on the amount of metallic impurities. At higher fields the samples show a negative GMR. Inhomogeneous nonmagnetic LuNiBi samples show no negative GMR, but a large positive MR of 27.5% at room temperature, which is interesting for application.

An evolutionary algorithm for the surface structure problem

Many macroscopic properties: hardness, corrosion, catalytic activity, etc. are directly related to the surface structure, that is, to the position and chemical identity of the outermost atoms of the material. Current experimental techniques for its determination produce a “signature” from which the structure must be inferred by solving an inverse problem: a solution is proposed, its corresponding signature computed and then compared to the experiment. This is a challenging optimization problem where the search space and the number of local minima grows exponentially with the number of atoms, hence its solution cannot be achieved for arbitrarily large structures. Nowadays, it is solved by using a mixture of human knowledge and local search techniques: an expert proposes a solution that is refined using a local minimizer. If the outcome does not fit the experiment, a new solution must be proposed again. Solving a small surface can take from days to weeks of this trial and error method. Here we describe our ongoing work in its solution. We use an hybrid algorithm that mixes evolutionary techniques with trusted region methods and reuses knowledge gained during the execution to avoid repeated search of structures. Its parallelization produces good results even when not requiring the gathering of the full population, hence it can be used in loosely coupled environments such as grids. With this algorithm, the solution of test cases that previously took weeks of expert time can be automatically solved in a day or two of uniprocessor time.

Electronic properties of doped magnesium thioindate ternary spinel in the normal and in the inverse structure

We present a theoretical study of the structural and electronic properties of the M-doped MgIn2S4 ternary spinel semiconductor with M = V, Cr, and Mn. All substitutions, in the normal and in the inverse structure, are analyzed. Some of these possible substitutions present intermediate-band states in the band gap with a different occupation for a spin component. It increases the possibilities of inter-band transitions and could be interesting for applications in optoelectronic devices. The contribution to, and the electronic configuration of, these intermediate bands for the octahedral and tetrahedral sites is analyzed and discussed. The study of the substitutional energies indicates that these substitutions are favorable. Comparison between the pure and doped hosts absorption coefficients shows that this deeper band opens up more photon absorption channels and could therefore increase the solar-light absorption with respect to the host.

A database and tools for 3-D protein structure comparison and alignment using the Combinatorial Extension (CE) algorithm

The database reported here is derived using the Combinatorial Extension (CE) algorithm which compares pairs of protein polypeptide chains and provides a list of structurally similar proteins along with their structure alignments. Using CE, structure–structure alignments can provide insights into biological function. When a protein of known function is shown to be structurally similar to a protein of unknown function, a relationship might be inferred; a relationship not necessarily detectable from sequence comparison alone. Establishing structure–structure relationships in this way is of great importance as we enter an era of structural genomics where there is a likelihood of an increasing number of structures with unknown functions being determined. Thus the CE database is an example of a useful tool in the annotation of protein structures of unknown function. Comparisons can be performed on the complete PDB or on a structurally representative subset of proteins. The source protein(s) can be from the PDB (updated monthly) or uploaded by the user. CE provides sequence alignments resulting from structural alignments and Cartesian coordinates for the aligned structures, which may be analyzed using the supplied Compare3D Java applet, or downloaded for further local analysis. Searches can be run from the CE web site, http://cl.sdsc.edu/ce.html, or the database and software downloaded from the site for local use.

A proposal of algorithm for solving definite descriptions through dialogue structure

En este trabajo proponemos un algoritmo para la resolución de las descripciones definidas en español a través de la estructura del diálogo, mediante la definición de un espacio de accesibilidad anafórico. Este algoritmo está basado en la hipótesis de que la resolución de la anáfora está relacionada con la estructura del diálogo. Así, la resolución de la anáfora mejora si se especifica un espacio de accesibilidad para cada tipo descripción definida según la estructura del diálogo. La utilización de este espacio de accesibilidad anafóico reduce tanto el tiempo de procesamiento como la posibilidad de obtener un antecedente erróneo. Además, la definición de este espacio de accesibilidad depende únicamente de la propia estructura textual del diálogo.

Filtering duplicate items over distributed data streams

In recent years many real time applications need to handle data streams. We consider the distributed environments in which remote data sources keep on collecting data from real world or from other data sources, and continuously push the data to a central stream processor. In these kinds of environments, significant communication is induced by the transmitting of rapid, high-volume and time-varying data streams. At the same time, the computing overhead at the central processor is also incurred. In this paper, we develop a novel filter approach, called DTFilter approach, for evaluating the windowed distinct queries in such a distributed system. DTFilter approach is based on the searching algorithm using a data structure of two height-balanced trees, and it avoids transmitting duplicate items in data streams, thus lots of network resources are saved. In addition, theoretical analysis of the time spent in performing the search, and of the amount of memory needed is provided. Extensive experiments also show that DTFilter approach owns high performance.

Self-tuning algorithm for dsp-based motion control in cnc applications

This thesis describes the development of an adaptive control algorithm for Computerized Numerical Control (CNC) machines implemented in a multi-axis motion control board based on the TMS320C31 DSP chip. The adaptive process involves two stages: Plant Modeling and Inverse Control Application. The first stage builds a non-recursive model of the CNC system (plant) using the Least-Mean-Square (LMS) algorithm. The second stage consists of the definition of a recursive structure (the controller) that implements an inverse model of the plant by using the coefficients of the model in an algorithm called Forward-Time Calculation (FTC). In this way, when the inverse controller is implemented in series with the plant, it will pre-compensate for the modification that the original plant introduces in the input signal. The performance of this solution was verified at three different levels: Software simulation, implementation in a set of isolated motor-encoder pairs and implementation in a real CNC machine. The use of the adaptive inverse controller effectively improved the step response of the system in all three levels. In the simulation, an ideal response was obtained. In the motor-encoder test, the rise time was reduced by as much as 80%, without overshoot, in some cases. Even with the larger mass of the actual CNC machine, decrease of the rise time and elimination of the overshoot were obtained in most cases. These results lead to the conclusion that the adaptive inverse controller is a viable approach to position control in CNC machinery.

'Exploiting problem structure in a genetic algorithm approach to a nurse rostering problem'

There is considerable interest in the use of genetic algorithms to solve problems arising in the areas of scheduling and timetabling. However, the classical genetic algorithm paradigm is not well equipped to handle the conflict between objectives and constraints that typically occurs in such problems. In order to overcome this, successful implementations frequently make use of problem specific knowledge. This paper is concerned with the development of a GA for a nurse rostering problem at a major UK hospital. The structure of the constraints is used as the basis for a co-evolutionary strategy using co-operating sub-populations. Problem specific knowledge is also used to define a system of incentives and disincentives, and a complementary mutation operator. Empirical results based on 52 weeks of live data show how these features are able to improve an unsuccessful canonical GA to the point where it is able to provide a practical solution to the problem.

Exploiting problem structure in a genetic algorithm approach to a nurse rostering problem

There is considerable interest in the use of genetic algorithms to solve problems arising in the areas of scheduling and timetabling. However, the classical genetic algorithm paradigm is not well equipped to handle the conflict between objectives and constraints that typically occurs in such problems. In order to overcome this, successful implementations frequently make use of problem specific knowledge. This paper is concerned with the development of a GA for a nurse rostering problem at a major UK hospital. The structure of the constraints is used as the basis for a co-evolutionary strategy using co-operating sub-populations. Problem specific knowledge is also used to define a system of incentives and disincentives, and a complementary mutation operator. Empirical results based on 52 weeks of live data show how these features are able to improve an unsuccessful canonical GA to the point where it is able to provide a practical solution to the problem.

'Exploiting problem structure in a genetic algorithm approach to a nurse rostering problem'

There is considerable interest in the use of genetic algorithms to solve problems arising in the areas of scheduling and timetabling. However, the classical genetic algorithm paradigm is not well equipped to handle the conflict between objectives and constraints that typically occurs in such problems. In order to overcome this, successful implementations frequently make use of problem specific knowledge. This paper is concerned with the development of a GA for a nurse rostering problem at a major UK hospital. The structure of the constraints is used as the basis for a co-evolutionary strategy using co-operating sub-populations. Problem specific knowledge is also used to define a system of incentives and disincentives, and a complementary mutation operator. Empirical results based on 52 weeks of live data show how these features are able to improve an unsuccessful canonical GA to the point where it is able to provide a practical solution to the problem.

An improved soft-kill BESO algorithm for optimal distribution of single or multiple material phases

Finding the optimum distribution of material phases in a multi-material structure is a frequent and important problem in structural engineering which involves topology optimization. The Bi-directional Evolutionary Structural Optimization (BESO) method is now a well-known topology optimization method. In this paper an improved soft-kill BESO algorithm is introduced which can handle both single and multiple material distribution problems. A new filtering scheme and a gradual procedure inspired by the continuation approach are used in this algorithm. Capabilities of the proposed method are demonstrated using different examples. It is shown that the proposed method can result in considerable improvements compared to the normal BESO algorithm particularly when solving problems involving very soft material or void phase.

Collaborative filtering via sparse Markov random fields

Recommender systems play a central role in providing individualized access to information and services. This paper focuses on collaborative filtering, an approach that exploits the shared structure among mind-liked users and similar items. In particular, we focus on a formal probabilistic framework known as Markov random fields (MRF). We address the open problem of structure learning and introduce a sparsity-inducing algorithm to automatically estimate the interaction structures between users and between items. Item-item and user-user correlation networks are obtained as a by-product. Large-scale experiments on movie recommendation and date matching datasets demonstrate the power of the proposed method.

Combining ganglion cell topology and data of patients with glaucoma to determine a structure-function map

PURPOSE: To introduce techniques for deriving a map that relates visual field locations to optic nerve head (ONH) sectors and to use the techniques to derive a map relating Medmont perimetric data to data from the Heidelberg Retinal Tomograph. METHODS: Spearman correlation coefficients were calculated relating each visual field location (Medmont M700) to rim area and volume measures for 10 degrees ONH sectors (HRT III software) for 57 participants: 34 with glaucoma, 18 with suspected glaucoma, and 5 with ocular hypertension. Correlations were constrained to be anatomically plausible with a computational model of the axon growth of retinal ganglion cells (Algorithm GROW). GROW generated a map relating field locations to sectors of the ONH. The sector with the maximum statistically significant (P < 0.05) correlation coefficient within 40 degrees of the angle predicted by GROW for each location was computed. Before correlation, both functional and structural data were normalized by either normative data or the fellow eye in each participant. RESULTS: The model of axon growth produced a 24-2 map that is qualitatively similar to existing maps derived from empiric data. When GROW was used in conjunction with normative data, 31% of field locations exhibited a statistically significant relationship. This significance increased to 67% (z-test, z = 4.84; P < 0.001) when both field and rim area data were normalized with the fellow eye. CONCLUSIONS: A computational model of axon growth and normalizing data by the fellow eye can assist in constructing an anatomically plausible map connecting visual field data and sectoral ONH data.