Large-scale electronic structure theory for simulating nanostructure process

Fundamental theories and practical methods for large-scale electronic structure calculations are given, in which the computational cost is proportional to the system size. Accuracy controlling methods for microscopic freedoms are focused on two practical solver methods, Krylov-subspace method and generalized-Wannier-state method. A general theory called the 'multi-solver' scheme is also formulated, as a hybrid between different solver methods. Practical examples are carried out in several insulating and metallic systems with 10^3-10^5 atoms. All the theories provide general guiding principles of constructing an optimal calculation for simulating nanostructure processes, since a nanostructured system consists of several competitive regions, such as bulk and surface regions, and the simulation is designed to reproduce the competition with an optimal computational cost.Comment: 19 pages, 6 figures. To appear in J. Phys. Cond. Matt. A preprint PDF file in better graphics is available at http://fujimac.t.u-tokyo.ac.jp/lses/index_e.htm

Medical image retrieval and automatic annotation: VPA-SABANCI at ImageCLEF 2009

Advances in the medical imaging technology has lead to an exponential growth in the number of digital images that needs to be acquired, analyzed, classified, stored and retrieved in medical centers. As a result, medical image classification and retrieval has recently gained high interest in the scientific community. Despite several attempts, such as the yearly-held ImageCLEF Medical Image Annotation Competition, the proposed solutions are still far from being su±ciently accurate for real-life implementations. In this paper we summarize the technical details of our experiments for the ImageCLEF 2009 medical image annotation task. We use a direct and two hierarchical classification schemes that employ support vector machines and local binary patterns, which are recently developed low-cost texture descriptors. The direct scheme employs a single SVM to automatically annotate X-ray images. The two proposed hierarchi-cal schemes divide the classification task into sub-problems. The first hierarchical scheme exploits ensemble SVMs trained on IRMA sub-codes. The second learns from subgroups of data defined by frequency of classes. Our experiments show that hier-archical annotation of images by training individual SVMs over each IRMA sub-code dominates its rivals in annotation accuracy with increased process time relative to the direct scheme

Patchiness and Demographic Noise in Three Ecological Examples

Understanding the causes and effects of spatial aggregation is one of the most fundamental problems in ecology. Aggregation is an emergent phenomenon arising from the interactions between the individuals of the population, able to sense only -at most- local densities of their cohorts. Thus, taking into account the individual-level interactions and fluctuations is essential to reach a correct description of the population. Classic deterministic equations are suitable to describe some aspects of the population, but leave out features related to the stochasticity inherent to the discreteness of the individuals. Stochastic equations for the population do account for these fluctuation-generated effects by means of demographic noise terms but, owing to their complexity, they can be difficult (or, at times, impossible) to deal with. Even when they can be written in a simple form, they are still difficult to numerically integrate due to the presence of the "square-root" intrinsic noise. In this paper, we discuss a simple way to add the effect of demographic stochasticity to three classic, deterministic ecological examples where aggregation plays an important role. We study the resulting equations using a recently-introduced integration scheme especially devised to integrate numerically stochastic equations with demographic noise. Aimed at scrutinizing the ability of these stochastic examples to show aggregation, we find that the three systems not only show patchy configurations, but also undergo a phase transition belonging to the directed percolation universality class.Comment: 20 pages, 5 figures. To appear in J. Stat. Phy

Discovering Evolutionary Stepping Stones through Behavior Domination

Behavior domination is proposed as a tool for understanding and harnessing the power of evolutionary systems to discover and exploit useful stepping stones. Novelty search has shown promise in overcoming deception by collecting diverse stepping stones, and several algorithms have been proposed that combine novelty with a more traditional fitness measure to refocus search and help novelty search scale to more complex domains. However, combinations of novelty and fitness do not necessarily preserve the stepping stone discovery that novelty search affords. In several existing methods, competition between solutions can lead to an unintended loss of diversity. Behavior domination defines a class of algorithms that avoid this problem, while inheriting theoretical guarantees from multiobjective optimization. Several existing algorithms are shown to be in this class, and a new algorithm is introduced based on fast non-dominated sorting. Experimental results show that this algorithm outperforms existing approaches in domains that contain useful stepping stones, and its advantage is sustained with scale. The conclusion is that behavior domination can help illuminate the complex dynamics of behavior-driven search, and can thus lead to the design of more scalable and robust algorithms.Comment: To Appear in Proceedings of the Genetic and Evolutionary Computation Conference (GECCO 2017

Characterising two-pathogen competition in spatially structured environments

Different pathogens spreading in the same host population often generate complex co-circulation dynamics because of the many possible interactions between the pathogens and the host immune system, the host life cycle, and the space structure of the population. Here we focus on the competition between two acute infections and we address the role of host mobility and cross-immunity in shaping possible dominance/co-dominance regimes. Host mobility is modelled as a network of traveling flows connecting nodes of a metapopulation, and the two-pathogen dynamics is simulated with a stochastic mechanistic approach. Results depict a complex scenario where, according to the relation among the epidemiological parameters of the two pathogens, mobility can either be non-influential for the competition dynamics or play a critical role in selecting the dominant pathogen. The characterisation of the parameter space can be explained in terms of the trade-off between pathogen's spreading velocity and its ability to diffuse in a sparse environment. Variations in the cross-immunity level induce a transition between presence and absence of competition. The present study disentangles the role of the relevant biological and ecological factors in the competition dynamics, and provides relevant insights into the spatial ecology of infectious diseases.Comment: 30 pages, 6 figures, 1 table. Final version accepted for publication in Scientific Report