Magnetically quantized continuum distorted-wave theory in atomic and molecular collisions

The continuum distorted-wave eikonal initial-state (CDW-EIS) theory of Crothers and McCann (J Phys B 1983, 16, 3229) used to describe ionization in ion-atom collisions is generalized (G) to GCDW-EIS to incorporate the azimuthal angle dependence of each CDW in the final-state wave function. This is accomplished by the analytic continuation of hydrogenic-like wave functions from below to above threshold, using parabolic coordinates and quantum numbers including magnetic quantum numbers, thus providing a more complete set of states. At impact energies lower than 25 keVu(-1), the total ionization cross-section falls off, with decreasing energy, too quickly in comparison with experimental data. The idea behind and motivation for the GCDW-EIS model is to improve the theory with respect to experiment by including contributions from nonzero magnetic quantum numbers. We also therefore incidentally provide a new derivation of the theory of continuum distorted waves for zero magnetic quantum numbers while simultaneously generalizing it. (C) 2004 Wiley Periodicals, Inc.

Optimal basis set for electronic structure calculations in periodic systems

An efficient method for calculating the electronic structure of systems that need a very fine sampling of the Brillouin zone is presented. The method is based on the variational optimization of a single (i.e., common to all points in the Brillouin zone) basis set for the expansion of the electronic orbitals. Considerations from k.p-approximation theory help to understand the efficiency of the method. The accuracy and the convergence properties of the method as a function of the optimal basis set size are analyzed for a test calculation on a 16-atom Na supercell.

Combined R-matrix eigenstate basis set and finite-difference propagation method for the time-dependent Schrodinger equation: The one-electron case

In this work we present the theoretical framework for the solution of the time-dependent Schrödinger equation (TDSE) of atomic and molecular systems under strong electromagnetic fields with the configuration space of the electron’s coordinates separated over two regions; that is, regions I and II. In region I the solution of the TDSE is obtained by an R-matrix basis set representation of the time-dependent wave function. In region II a grid representation of the wave function is considered and propagation in space and time is obtained through the finite-difference method. With this, a combination of basis set and grid methods is put forward for tackling multiregion time-dependent problems. In both regions, a high-order explicit scheme is employed for the time propagation. While, in a purely hydrogenic system no approximation is involved due to this separation, in multielectron systems the validity and the usefulness of the present method relies on the basic assumption of R-matrix theory, namely, that beyond a certain distance (encompassing region I) a single ejected electron is distinguishable from the other electrons of the multielectron system and evolves there (region II) effectively as a one-electron system. The method is developed in detail for single active electron systems and applied to the exemplar case of the hydrogen atom in an intense laser field.

Complete nonlinear theory of longitudinal-to-transverse dust lattice mode coupling in a single-layer dusty plasma crystal

A comprehensive nonlinear model is put forward for coupled longitudinal to transverse displacements in a horizontal dust mono-layer, levitated under the combined influence of gravity and an electric and/or magnetic sheath field. A set of coupled nonlinear evolution equations are obtained in a discrete description, and a pair of coupled (Boussinesq-like) PDEs are obtained in the continuum approximation. Finally, the amplitude modulation of the coupled modes is discussed, pointing out the importance of the coupling. All these results are generic, i.e. valid for any assumed form of the inter-grain interaction potential U and the sheath potential Phi.

Approximating the Set of Local Minima in Partial RNA Folding Landscapes

Motivation: We study a stochastic method for approximating the set of local minima in partial RNA folding landscapes associated with a bounded-distance neighbourhood of folding conformations. The conformations are limited to RNA secondary structures without pseudoknots. The method aims at exploring partial energy landscapes pL induced by folding simulations and their underlying neighbourhood relations. It combines an approximation of the number of local optima devised by Garnier and Kallel (2002) with a run-time estimation for identifying sets of local optima established by Reeves and Eremeev (2004).

Results: The method is tested on nine sequences of length between 50 nt and 400 nt, which allows us to compare the results with data generated by RNAsubopt and subsequent barrier tree calculations. On the nine sequences, the method captures on average 92% of local minima with settings designed for a target of 95%. The run-time of the heuristic can be estimated by O(n2D?ln?), where n is the sequence length, ? is the number of local minima in the partial landscape pL under consideration and D is the maximum number of steepest descent steps in attraction basins associated with pL.

R-matrix-Floquet theory of multiphoton processes:VIII. A linear equations method

A new linear equations method for calculating the R-matrix, which arises in the R-matrix-Floquet theory of multiphoton processes, is introduced. This method replaces the diagonalization of the Floquet Hamiltonian matrix by the solution of a set of linear simultaneous equations which are solved, in the present work, by the conjugate gradient method. This approach uses considerably less computer memory and can be readily ported onto parallel computers. It will thus enable much larger problems of current interest to be treated. This new method is tested by applying it to three-photon ionization of helium at frequencies where double resonances with a bound state and autoionizing states are important. Finally, an alternative linear equations method, which avoids the explicit calculation of the R-matrix by incorporating the boundary conditions directly, is described in an appendix.

Design and Practice in Architectural Theory Education

Benefiting from design in theory learning is not common in architecture schools. The general practice is to design in studio and to theorise in lectures. In the undergraduate module History and Theory in Architecture II at Queen’s University Belfast, students attend interactive lectures, participate in reading group discussions, design TextObjects, and write essays. TextObjects contain textual, audio and/or graphic representations that highlight a single concept or a complex set of issues derived from readings. Students experiment with diverse media, such as filmmaking, photography, and graphic design, some of which they experience for the first time. Lectures and readings revolve around theories of architectural representation, media and communication, which are practiced through TextObjects. This is a new way to link theory and practice in architectural education. Through action research, this study analyses this innovative teaching method called TextObject, which brings design and practice into architectural theory education to stimulate students towards critical thinking. The pedagogical research of architectural theoretician Necdet Teymur (1992, 1996, 2002) underlies the study.

Computational techniques for a simple theory of conditional preferences

A simple logic of conditional preferences is defined, with a language that allows the compact representation of certain kinds of conditional preference statements, a semantics and a proof theory. CP-nets and TCP-nets can be mapped into this logic, and the semantics and proof theory generalise those of CP-nets and TCP-nets. The system can also express preferences of a lexicographic kind. The paper derives various sufficient conditions for a set of conditional preferences to be consistent, along with algorithmic techniques for checking such conditions and hence confirming consistency. These techniques can also be used for totally ordering outcomes in a way that is consistent with the set of preferences, and they are further developed to give an approach to the problem of constrained optimisation for conditional preferences.

A density functional theory study of hydrogen dissociation and diffusion at the perimeter sites of Au/TiO2

Reactivity of supported gold catalysts is a hot topic in catalysis for many years. This communication reports an investigation on the dissociation of molecular hydrogen at the perimeter sites of Au/TiO2 and the spillover of hydrogen atoms from the gold to the support using density functional theory calculations. It is found that the heterolytic dissociation is favoured in comparison with homolytic dissociation of molecular hydrogen at the perimeter sites. However, the surface oxygen of the rutile TiO2(110) surface at these sites can be readily passivated by the formed OH, suggesting that further dissociation of molecular hydrogen may occur at pure gold sites.

Oxygen reduction reaction mechanism on nitrogen-doped graphene:A density functional theory study

Nitrogen-doped graphene (N-graphene) was reported to exhibit a good activity experimentally as an electrocatalyst of oxygen reduction reaction (ORR) on the cathode of fuel cells under the condition of electropotential of similar to 0.04 V (vs. NNE) and pH of 14. This material is promising to replace or partially replace the conventionally used Pt. In order to understand the experimental results. ORR catalyzed by N-graphene is studied using density functional theory (DFT) calculations under experimental conditions taking the solvent, surface adsorbates, and coverages into consideration. Two mechanisms, i.e., dissociative and associative mechanisms, over different N-doping configurations are investigated. The results show that N-graphene surface is covered by O with 1/6 monolayer, which is used for reactions in this work. The transition state of each elementary step was identified using four different approaches, which give rise to a similar chemistry. A full energy profile including all the reaction barriers shows that the associative mechanism is more energetically favored than the dissociative one and the removal of O species from the surface is the rate-determining step. (C) 2011 Elsevier Inc. All rights reserved.

Towards Possibilistic Fuzzy Answer Set Programming

Fuzzy answer set programming (FASP) is a generalization of answer set programming to continuous domains. As it can not readily take uncertainty into account, however, FASP is not suitable as a basis for approximate reasoning and cannot easily be used to derive conclusions from imprecise information. To cope with this, we propose an extension of FASP based on possibility theory. The resulting framework allows us to reason about uncertain information in continuous domains, and thus also about information that is imprecise or vague. We propose a syntactic procedure, based on an immediate consequence operator, and provide a characterization in terms of minimal models, which allows us to straightforwardly implement our framework using existing FASP solvers.

On lattices from combinatorial game theory modularity and a representation theorem: Finite case

We show that a self-generated set of combinatorial games, S, may not be hereditarily closed but, strong self-generation and hereditary closure are equivalent in the universe of short games. In [13], the question “Is there a set which will give an on-distributive but modular lattice?” appears. A useful necessary condition for the existence of a finite non-distributive modular L(S) is proved. We show the existence of S such that L(S) is modular and not distributive, exhibiting the first known example. More, we prove a Representation Theorem with Games that allows the generation of all finite lattices in game context. Finally, a computational tool for drawing lattices of games is presented.

Applying the motivation-hygiene theory as a means of measuring learner satisfaction with blended learning courses in higher education

This study describes research on a postgraduate blended learning programme within the Department of Education at the University of Aveiro in Portugal. It is based on a multi-philosophical paradigm and examines students‟ satisfaction levels through the application of Herzberg‟s Motivation and Hygiene Theory. The main question being addressed in this research is: “Can the Motivation and Hygiene Theory be adopted as a means to measure student satisfaction with their blended learning environment?” Embedded within this research question are four fundamental questions which set the scene for the development of this research study and are explored in greater detail in Chapters 4 and 5 respectively: 1. What are the factors responsible for bringing about learning satisfaction with their b-Learning course? 2. What are the factors responsible for bringing about learning dissatisfaction with their b-Learning course? 3. Can these factors be represented as Motivation and Hygiene factors? 4. Will this method of measuring learning satisfaction lead to a set of guidelines that could be considered as a framework for the development of b-Learning courses? The results indicate that the Motivation and Hygiene Theory or an adapted version such as the Enricher and Enabler Theory proposed in this study could be considered as a plausible means of analysing an institution‟s b-Learning processes. The opportunity to carry out future research is evident and can be varied depending on the research objectives in mind. Examples where further exploration would be beneficial lay within the application of this theory to the wider sector; the use of larger samples, focusing on the teachers, as well as the learners and the application of Web 2.0 technologies as means of gathering information. The results of this research will be of great significance to those areas of education that are interested in locating quick and efficient means by which to evaluate their b-Learning and to no lesser extent e-Learning environments.

On lattices from combinatorial game theory modularity and a representation theorem: finite case

We show that a self-generated set of combinatorial games, S. may not be hereditarily closed but, strong self-generation and hereditary closure are equivalent in the universe of short games. In [13], the question "Is there a set which will give a non-distributive but modular lattice?" appears. A useful necessary condition for the existence of a finite non-distributive modular L(S) is proved. We show the existence of S such that L(S) is modular and not distributive, exhibiting the first known example. More, we prove a Representation Theorem with Games that allows the generation of all finite lattices in game context. Finally, a computational tool for drawing lattices of games is presented. (C) 2014 Elsevier B.V. All rights reserved.