One- and two-center physical space partitioning of the energy in the density functional theory

A conceptually new approach is introduced for the decomposition of the molecular energy calculated at the density functional theory level of theory into sum of one- and two-atomic energy components, and is realized in the "fuzzy atoms" framework. (Fuzzy atoms mean that the three-dimensional physical space is divided into atomic regions having no sharp boundaries but exhibiting a continuous transition from one to another.) The new scheme uses the new concept of "bond order density" to calculate the diatomic exchange energy components and gives them unexpectedly close to the values calculated by the exact (Hartree-Fock) exchange for the same Kohn-Sham orbitals

Reflections on the concept of the central executive

Notes that the central executive lies at the heart of A. D. Baddeley's theory of working memory, but that what it does has been characterized in several different ways. This chapter reviews and brings together various interpretations of central executive functioning. The authors describe an experiment involving a novel cognitive task to point out the restrictive nature of the term 'executive capacity.' The chapter concludes by commenting briefly on the implications of a working memory model in which the executive does not play a major part.

Landscape gene flow, coexistence and threshold effect: The case of genetically modified herbicide tolerant oilseed rape (Brassica napus)

Globally there have been a number of concerns about the development of genetically modified crops many of which relate to the implications of gene flow at various levels. In Europe these concerns have led the European Union (EU) to promote the concept of 'coexistence' to allow the freedom to plant conventional and genetically modified (GM) varieties but to minimise the presence of transgenic material within conventional crops. Should a premium for non-GM varieties emerge on the market, the presence of transgenes would generate a 'negative externality' to conventional growers. The establishment of maximum tolerance level for the adventitious presence of GM material in conventional crops produces a threshold effect in the external costs. The existing literature suggests that apart from the biological characteristics of the plant under consideration (e.g. self-pollination rates, entomophilous species, anemophilous species, etc.), gene flow at the landscape level is affected by the relative size of the source and sink populations and the spatial arrangement of the fields in the landscape. In this paper, we take genetically modified herbicide tolerant oilseed rape (GM HT OSR) as a model crop. Starting from an individual pollen dispersal function, we develop a spatially explicit numerical model in order to assess the effect of the size of the source/sink populations and the degree of spatial aggregation on the extent of gene flow into conventional OSR varieties under two alternative settings. We find that when the transgene presence in conventional produce is detected at the field level, the external cost will increase with the size of the source area and with the level of spatial disaggregation. on the other hand when the transgene presence is averaged among all conventional fields in the landscape (e.g. because of grain mixing before detection), the external cost will only depend on the relative size of the source area. The model could readily be incorporated into an economic evaluation of policies to regulate adoption of GM HT OSR. (c) 2007 Elsevier B.V. All rights reserved.

Implementing innovation in construction: Contexts, relative boundedness and actor-network theory

Theoretical understanding of the implementation and use of innovations within construction contexts is discussed and developed. It is argued that both the rhetoric of the 'improvement agenda' within construction and theories of innovation fail to account for the complex contexts and disparate perspectives which characterize construction work. To address this, the concept of relative boundedness is offered. Relatively unbounded innovation is characterized by a lack of a coherent central driving force or mediator with the ability to reconcile potential conflicts and overcome resistance to implementation. This is a situation not exclusive to, but certainly indicative of, much construction project work. Drawing on empirical material from the implementation of new design and coordination technologies on a large construction project, the concept is developed, concentrating on the negotiations and translations implementation mobilized. An actor-network theory (ANT) approach is adopted, which emphasizes the roles that both human actors and non-human agents play in the performance and outcomes of these interactions. Three aspects of how relative boundedness is constituted and affected are described; through the robustness of existing practices and expectations, through the delegation of interests on to technological artefacts and through the mobilization of actors and artefacts to constrain and limit the scope of negotiations over new technology implementation.

Re-thinking stakeholder management in construction: theory & research

From its roots in strategic management theory, stakeholder management has been adopted by the construction management academic community and applied as a valid paradigm around which research work has been generated aiming to improve project effi ciencies and effectiveness. However, academics have argued that stakeholder management should move away from purely theoretical discussions and engage more with the realities of construction project work. This paper re-appraises the stakeholder management concept for the construction domain by re-thinking some of the fundamental principles and ideals present within the more general stakeholder theory literature. It engages with issues which researchers have arguably failed to acknowledge and calls for a re-evaluation of construction stakeholder management research by presenting a review around four distinctive themes: the moral obligations of engaging with stakeholders against the business and efficiency driven imperatives of construction organisations; the contrast between theoretical abstractions and empirically grounded research; the tensions between theoretical convergence versus calls for multiple and divergent perspectives on stakeholder management and the practicalities of conducting stakeholder management in the construction domain. Such a critical re-appraisal of stakeholder management thinking both generates new lines of enquiry and promises to help inform and shape current and future industry practice.

Incorporating creativity into teachers practice and self-concept of professional identity

The study explores what happens to teachers practice and ’ professional identity when they adopt a collaborative action research approach to teaching and involve external creative partners and a university mentor. The teachers aim to nurture and develop the creative potential of their learners through empowering them to make decisions for themselves about their own progress and learning directions. The teachers worked creatively and collaboratively designing creative teaching and learning methods in support of pupils with language and communication difficulties. The respondents are from an English special school, primary school and girls secondary school. A mixed methods methodology is adopted. Gains in teacher confidence and capability were identified in addition to shifts in values that impacted directly on their self-concept of what it is to be an effective teacher promoting effective learning. The development of their professional identities within a team ethos included them being able to make decisions about learning that are based on the educational potential of learners that they proved resulted in elevated standards achieved by this group of learners. They were able to justify their actions on established educational principles. Tensions however were revealed between what they perceived as their normal required professionalism imposed by external agencies and the enhanced professionalism experienced working through the project where they were able to integrate theory and practice.

Field manual 3-24 and the heritage of counterinsurgency theory

The Counterinsurgency Manual FM 3-24 has been accused of being over-dependent on the counterinsurgency 'classics' Galula and Thompson. But comparison reveals that it is different in spirit. Galula and Thompson seek practical control; the Manual seeks to build 'legitimacy'. Its concept of legitimacy is superficially Weberian, but owes more to the writings of the American Max Manwaring. The Manual presupposes that a rights-based legal order can (other things being equal) be made to be cross-culturally attractive; 'effective governance' by itself can build legitimacy. The fusion of its methods with an ideology creates unrealistic criteria for success. Its weaknesses suggest a level of incapacity to think politically that will, in time, result in further failures.

Complexity theory and planning: examining 'fractals' for organising policy domains in planning practice

This article examines selected methodological insights that complexity theory might provide for planning. In particular, it focuses on the concept of fractals and, through this concept, how ways of organising policy domains across scales might have particular causal impacts. The aim of this article is therefore twofold: (a) to position complexity theory within social science through a ‘generalised discourse’, thereby orienting it to particular ontological and epistemological biases and (b) to reintroduce a comparatively new concept – fractals – from complexity theory in a way that is consistent with the ontological and epistemological biases argued for, and expand on the contribution that this might make to planning. Complexity theory is theoretically positioned as a neo-systems theory with reasons elaborated. Fractal systems from complexity theory are systems that exhibit self-similarity across scales. This concept (as previously introduced by the author in ‘Fractal spaces in planning and governance’) is further developed in this article to (a) illustrate the ontological and epistemological claims for complexity theory, and to (b) draw attention to ways of organising policy systems across scales to emphasise certain characteristics of the systems – certain distinctions. These distinctions when repeated across scales reinforce associated processes/values/end goals resulting in particular policy outcomes. Finally, empirical insights from two case studies in two different policy domains are presented and compared to illustrate the workings of fractals in planning practice.

A unified theory of available potential energy

Traditional derivations of available potential energy, in a variety of contexts, involve combining some form of mass conservation together with energy conservation. This raises the questions of why such constructions are required in the first place, and whether there is some general method of deriving the available potential energy for an arbitrary fluid system. By appealing to the underlying Hamiltonian structure of geophysical fluid dynamics, it becomes clear why energy conservation is not enough, and why other conservation laws such as mass conservation need to be incorporated in order to construct an invariant, known as the pseudoenergy, that is a positive‐definite functional of disturbance quantities. The available potential energy is just the non‐kinetic part of the pseudoenergy, the construction of which follows a well defined algorithm. Two notable features of the available potential energy defined thereby are first, that it is a locally defined quantity, and second, that it is inherently definable at finite amplitude (though one may of course always take the small‐amplitude limit if this is appropriate). The general theory is made concrete by systematic derivations of available potential energy in a number of different contexts. All the well known expressions are recovered, and some new expressions are obtained. The possibility of generalizing the concept of available potential energy to dynamically stable basic flows (as opposed to statically stable basic states) is also discussed.

Entertainment education theory and practice in HIV/AIDS communication: a South Africa / United Kingdom comparison

Within development communication, gaps remain in theory and practice: communication innovations are taking place which either do not incorporate theory or fail to challenge the assumptions of development communication and HIV/AIDS theory. This can lead to the implementation of unsuccessful interventions that lack theoretical frameworks or to uninformed practice, making it difficult to replicate. Further, research has demonstrated that Entertainment Education (EE) interventions have a measurable impact on behaviour in areas such as HIV/AIDS prevention. Given the transitions in EE practice and evidence of its impact, EE theory and practice can contribute insight into these challenges. A pilot study investigated these dilemmas within the context of the monitoring and evaluation of development communication. Framing this discussion is the concept of South-North dialogue, using comparative analysis of EE interventions to distil lessons through contrasting experiences in two diverse settings. It holds as a principle that lessons from the experience of EE in the Southern context can inform lessons for the North. Further, comparison of the case studies can generate insights for the broader development communication field. We present four case studies, informed by key informant interviews, of EE interventions in the UK and South Africa. We address how communication is defined in planning, implementation and evaluation, highlighting how it often misses the importance of 'listening'. The case studies show that HIV/AIDS communication, and development communication more broadly, has not internalised ideas of evaluation and listening in communication. Successes in the case studies can be partially attributed to responsiveness and context-specificity rather than following rigid planning templates, such as those found in some development communication literature. This indicates the importance of flexibility and responsiveness to context for both development communication and HIV/AIDS communication.

The end of the opportunism vs trust debate: bounded reliability as a new envelope concept in research on MNE governance

Modern transaction cost economics (TCE) thinking has developed into a key intellectual foundation of international business (IB) research, but the Williamsonian version has faced substantial criticism for adopting the behavioral assumption of opportunism. In this paper we assess both the opportunism concept and existing alternatives such as trust within the context of IB research, especially work on multinational enterprise (MNE) governance. Case analyses of nine global MNEs illustrate an alternative to the opportunism assumption that captures more fully the mechanisms underlying failed commitments inside the MNE. As a substitute for the often-criticized assumption of opportunism, we propose the envelope concept of bounded reliability (BRel), an assumption that represents more accurately and more completely the reasons for failed commitments, without invalidating the other critical assumption in conventional TCE (and internalization theory) thinking, namely the widely accepted envelope concept of bounded rationality (BRat). Bounded reliability as an envelope concept includes two main components, within the context of global MNE management: opportunism as intentional deceit, and benevolent preference reversal. The implications for IB research of adopting the bounded reliability concept are far reaching, as this concept may increase the legitimacy of comparative institutional analysis in the social sciences.

Threshold autoregressive and Markov switching models: an application to commercial real estate

Although financial theory rests heavily upon the assumption that asset returns are normally distributed, value indices of commercial real estate display significant departures from normality. In this paper, we apply and compare the properties of two recently proposed regime switching models for value indices of commercial real estate in the US and the UK, both of which relax the assumption that observations are drawn from a single distribution with constant mean and variance. Statistical tests of the models' specification indicate that the Markov switching model is better able to capture the non-stationary features of the data than the threshold autoregressive model, although both represent superior descriptions of the data than the models that allow for only one state. Our results have several implications for theoretical models and empirical research in finance.

Reinterpreting ‘generic structure’: evolution, application and limitations of a concept

This paper traces the evolution of thegeneric structure concept in system dynamics and discusses the different practical uses to which they have been put. A review of previous work leads to the identification of three different views of what a ‘generic structure’ is and, hence, what transferability means. These different views are distinguishable in application as well as in theory. Examination of these interpretations shows that the assumptions behind them are quite distinct. From this analysis it is argued that it is no longer useful to treat ‘generic structure’ as a single concept since the unity it implies is only superficial. The conclusion is that the concept needs unbundling so that different assumptions about transferability of structure can be made explicit, and the role of generic structures as generalisable theories of dynamic behaviour in system dynamics theory and practice can be debated and clarified more effectively.

Reinterpreting 'generic structure': evolution, application and limitations of a concept

This paper traces the evolution of the generic structure concept in system dynamics and discusses the different practical uses to which they have been put. A review of previous work leads to the identification of three different views of what a generic structure is and, hence, what transferability means. These different views are distinguishable in application as well as in theory. Examination of these interpretations shows that the assumptions behind them are quite distinct. From this analysis it is argued that it is no longer useful to treat generic structure as a single concept since the unity it implies is only superficial. The conclusion is that the concept needs unbundling so that different assumptions about transferability of structure can be made explicit, and the role of generic structures as generalisable theories of dynamic behaviour in system dynamics theory and practice can be debated and clarified more effectively.

Low and middle altitude cusp particle signatures for general magnetopause reconnection rate variations: 1. Theory

We present predictions of the signatures of magnetosheath particle precipitation (in the regions classified as open low-latitude boundary layer, cusp, mantle and polar cap) for periods when the interplanetary magnetic field has a southward component. These are made using the “pulsating cusp” model of the effects of time-varying magnetic reconnection at the dayside magnetopause. Predictions are made for both low-altitude satellites in the topside ionosphere and for midaltitude spacecraft in the magnetosphere. Low-altitude cusp signatures, which show a continuous ion dispersion signature, reveal "quasi-steady reconnection" (one limit of the pulsating cusp model), which persists for a period of at least 10 min. We estimate that “quasi-steady” in this context corresponds to fluctuations in the reconnection rate of a factor of 2 or less. The other limit of the pulsating cusp model explains the instantaneous jumps in the precipitating ion spectrum that have been observed at low altitudes. Such jumps are produced by isolated pulses of reconnection: that is, they are separated by intervals when the reconnection rate is zero. These also generate convecting patches on the magnetopause in which the field lines thread the boundary via a rotational discontinuity separated by more extensive regions of tangential discontinuity. Predictions of the corresponding ion precipitation signatures seen by midaltitude spacecraft are presented. We resolve the apparent contradiction between estimates of the width of the injection region from midaltitude data and the concept of continuous entry of solar wind plasma along open field lines. In addition, we reevaluate the use of pitch angle-energy dispersion to estimate the injection distance.