Scattering theory of cooling and heating in optomechanical systems

We present a one-dimensional scattering theory which enables us to describe a wealth of effects arising from the coupling of the motional degree of freedom of scatterers to the electromagnetic field. Multiple scattering to all orders is taken into account. The theory is applied to describe the scheme of a Fabry-Perot resonator with one of its mirrors moving. The friction force, as well as the diffusion, acting on the moving mirror is derived. In the limit of a small reflection coefficient, the same model provides for the description of the mechanical effect of light on an atom moving in front of a mirror.

Microscopic theory for random processes in weakly-coupled open systems

In order to relate macroscopic random motion (described e.g. by Langevin-type theories) to microscopic dynamics, we have undertaken the derivation of a Fokker-Planck-type equation from first microscopic principles. Both subsystems are subject to an external force field. Explicit expressions for the diffusion and drift coefficients are obtained, in terms of the field.

More equitable systems for allocating general practice deprivation payments:financial consequences

The allocation of general practitioner (GP) deprivation payments has been a controversial topic since they were first proposed. It has recently been suggested that the current system could be made more equitable if the payments were allocated at enumeration districts and if there was a more graded relationship between Jarman score and funding. However, the implications of these changes on the distribution of deprivation payments have not been worked out.

A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. I. General formalism and application to open-shell states

The solution of the time-dependent Schrodinger equation for systems of interacting electrons is generally a prohibitive task, for which approximate methods are necessary. Popular approaches, such as the time-dependent Hartree-Fock (TDHF) approximation and time-dependent density functional theory (TDDFT), are essentially single-configurational schemes. TDHF is by construction incapable of fully accounting for the excited character of the electronic states involved in many physical processes of interest; TDDFT, although exact in principle, is limited by the currently available exchange-correlation functionals. On the other hand, multiconfigurational methods, such as the multiconfigurational time-dependent Hartree-Fock (MCTDHF) approach, provide an accurate description of the excited states and can be systematically improved. However, the computational cost becomes prohibitive as the number of degrees of freedom increases, and thus, at present, the MCTDHF method is only practical for few-electron systems. In this work, we propose an alternative approach which effectively establishes a compromise between efficiency and accuracy, by retaining the smallest possible number of configurations that catches the essential features of the electronic wavefunction. Based on a time-dependent variational principle, we derive the MCTDHF working equation for a multiconfigurational expansion with fixed coefficients and specialise to the case of general open-shell states, which are relevant for many physical processes of interest. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3600397]

“Paths for Action”: Leadership Theory and Practice in Complex Public Sector Systems

The nature and challenges of public sector leadership and management are examined in four case studies of project management in complex metropolitan environments. The cases selected by the authors as representative of contextual factors affecting decision-making processes and project outcomes. Drawing on recent theoretical work on complex leadership approaches (Uhl-Bein et al 2007, Hazy 2008, Lichtenstein & Plowman 2009), the authors assess leadership practices enacted and the circumstances that influence these practices. Leadership types theorized by Uhl-Bein et al (2007) are identified operating at different levels and across networks, with contextual factors outlined. The article concludes with a framework for leadership practice and management identifying network facilitation and complexity friendly tools as a practice within complex public sector systems.

General, PDB-based collective variables for protein folding

New, automated forms of data-analysis are required in order to understand the high-dimensional trajectories that are obtained from molecular dynamics simulations on proteins. Dimensionality reduction algorithms are particularly appealing in this regard as they allow one to construct unbiased, low-dimensional representations of the trajectory using only the information encoded in the trajectory. The downside of this approach is that different sets of coordinates are required for each different chemical systems under study precisely because the coordinates are constructed using information from the trajectory. In this paper we show how one can resolve this problem by using the sketch-map algorithm that we recently proposed to construct a low-dimensional representation of the structures contained in the protein data bank (PDB). We show that the resulting coordinates are as useful for analysing trajectory data as coordinates constructed using landmark configurations taken from the trajectory and that these coordinates can thus be used for understanding protein folding across a range of systems.

Measuring healthcare integration: Operationalization of a framework for a systems evaluation of palliative care structures, processes, and outcomes

BACKGROUND: Healthcare integration is a priority in many countries, yet there remains little direction on how to systematically evaluate this construct to inform further development. The examination of community-based palliative care networks provides an ideal opportunity for the advancement of integration measures, in consideration of how fundamental provider cohesion is to effective care at end of life.

AIM: This article presents a variable-oriented analysis from a theory-based case study of a palliative care network to help bridge the knowledge gap in integration measurement.

DESIGN: Data from a mixed-methods case study were mapped to a conceptual framework for evaluating integrated palliative care and a visual array depicting the extent of key factors in the represented palliative care network was formulated.

SETTING/PARTICIPANTS: The study included data from 21 palliative care network administrators, 86 healthcare professionals, and 111 family caregivers, all from an established palliative care network in Ontario, Canada.

RESULTS: The framework used to guide this research proved useful in assessing qualities of integration and functioning in the palliative care network. The resulting visual array of elements illustrates that while this network performed relatively well at the multiple levels considered, room for improvement exists, particularly in terms of interventions that could facilitate the sharing of information.

CONCLUSION: This study, along with the other evaluative examples mentioned, represents important initial attempts at empirically and comprehensively examining network-integrated palliative care and healthcare integration in general.

Analysis, modeling, design and optimization of future communications systems: from theory to practice

Esta tese descreve uma framework de trabalho assente no paradigma multi-camada para analisar, modelar, projectar e optimizar sistemas de comunicação. Nela se explora uma nova perspectiva acerca da camada física que nasce das relações entre a teoria de informação, estimação, métodos probabilísticos, teoria da comunicação e codificação. Esta framework conduz a métodos de projecto para a próxima geração de sistemas de comunicação de alto débito. Além disso, a tese explora várias técnicas de camada de acesso com base na relação entre atraso e débito para o projeto de redes sem fio tolerantes a atrasos. Alguns resultados fundamentais sobre a interação entre a teoria da informação e teoria da estimação conduzem a propostas de um paradigma alternativo para a análise, projecto e optimização de sistemas de comunicação. Com base em estudos sobre a relação entre a informação recíproca e MMSE, a abordagem descrita na tese permite ultrapassar, de forma inovadora, as dificuldades inerentes à optimização das taxas de transmissão de informação confiáveis em sistemas de comunicação, e permite a exploração da atribuição óptima de potência e estruturas óptimas de pre-codificação para diferentes modelos de canal: com fios, sem fios e ópticos. A tese aborda também o problema do atraso, numa tentativa de responder a questões levantadas pela enorme procura de débitos elevados em sistemas de comunicação. Isso é feito através da proposta de novos modelos para sistemas com codificação de rede (network coding) em camadas acima da sua camada física. Em particular, aborda-se a utilização de sistemas de codificação em rede para canais que variam no tempo e são sensíveis a atrasos. Isso foi demonstrado através da proposta de um novo modelo e esquema adaptativo, cujos algoritmos foram aplicados a sistemas sem fios com desvanecimento (fading) complexo, de que são exemplos os sistemas de comunicação via satélite. A tese aborda ainda o uso de sistemas de codificação de rede em cenários de transferência (handover) exigentes. Isso é feito através da proposta de novos modelos de transmissão WiFi IEEE 801.11 MAC, que são comparados com codificação de rede, e que se demonstram possibilitar transferência sem descontinuidades. Pode assim dizer-se que esta tese, através de trabalho de análise e de propostas suportadas por simulações, defende que na concepção de sistemas de comunicação se devem considerar estratégias de transmissão e codificação que sejam não só próximas da capacidade dos canais, mas também tolerantes a atrasos, e que tais estratégias têm de ser concebidas tendo em vista características do canal e a camada física.

Does Chance hide Necessity? : a reevaluation of the debate ‘determinism - indeterminism’ in the light of quantum mechanics and probability theory

Dans cette thèse l’ancienne question philosophique “tout événement a-t-il une cause ?” sera examinée à la lumière de la mécanique quantique et de la théorie des probabilités. Aussi bien en physique qu’en philosophie des sciences la position orthodoxe maintient que le monde physique est indéterministe. Au niveau fondamental de la réalité physique – au niveau quantique – les événements se passeraient sans causes, mais par chance, par hasard ‘irréductible’. Le théorème physique le plus précis qui mène à cette conclusion est le théorème de Bell. Ici les prémisses de ce théorème seront réexaminées. Il sera rappelé que d’autres solutions au théorème que l’indéterminisme sont envisageables, dont certaines sont connues mais négligées, comme le ‘superdéterminisme’. Mais il sera argué que d’autres solutions compatibles avec le déterminisme existent, notamment en étudiant des systèmes physiques modèles. Une des conclusions générales de cette thèse est que l’interprétation du théorème de Bell et de la mécanique quantique dépend crucialement des prémisses philosophiques desquelles on part. Par exemple, au sein de la vision d’un Spinoza, le monde quantique peut bien être compris comme étant déterministe. Mais il est argué qu’aussi un déterminisme nettement moins radical que celui de Spinoza n’est pas éliminé par les expériences physiques. Si cela est vrai, le débat ‘déterminisme – indéterminisme’ n’est pas décidé au laboratoire : il reste philosophique et ouvert – contrairement à ce que l’on pense souvent. Dans la deuxième partie de cette thèse un modèle pour l’interprétation de la probabilité sera proposé. Une étude conceptuelle de la notion de probabilité indique que l’hypothèse du déterminisme aide à mieux comprendre ce que c’est qu’un ‘système probabiliste’. Il semble que le déterminisme peut répondre à certaines questions pour lesquelles l’indéterminisme n’a pas de réponses. Pour cette raison nous conclurons que la conjecture de Laplace – à savoir que la théorie des probabilités présuppose une réalité déterministe sous-jacente – garde toute sa légitimité. Dans cette thèse aussi bien les méthodes de la philosophie que de la physique seront utilisées. Il apparaît que les deux domaines sont ici solidement reliés, et qu’ils offrent un vaste potentiel de fertilisation croisée – donc bidirectionnelle.

Studies on function projective synchronization in chaotic and hyperchaotic systems

FPS is a more general form of synchronization. Hyperchaotic systems possessing more than one positive Lypaunov exponent exhibit highly complex behaviour and are more suitable for some applications like secure communications. In this thesis we report studies of FPS and MFPS of a few chaotic and hyperchaotic systems. When all the parameters of the system are known we show that active nonlinear control method can be efectively used to obtain FPS. Adaptive nonlinear control and OPCL control method are employed for obtaining FPS and MFPS when some or all parameters of the system are uncertain. A secure communication scheme based on MFPS is also proposed in theory. All our theoretical calculations are verified by numerical simulations.

Nonlinear Optical Properties of Organic and Polymer Systems

Present thesis has discussed the design and synthesis of polymers suitable for nonlinear optics. Most of the molecules that were studied have shown good nonlinear optical activity. The second order nonlinear optical activity of the polymers was measured experimentally by Kurtz and Perry powder technique. The thesis comprises of eight chapters.The theory of NLO phenomenon and a review about the various nonlinear optical polymers has been discussed in chapter 1. The review has provided a survey of NLO active polymeric materials with a general introduction, which included the principles and the origin of nonlinear optics, and has given emphasis to polymeric materials for nonlinear optics, including guest-host systems, side chain polymers, main chain polymers, crosslinked polymers, chiral polymers etc.Chapter 2 has discussed the stability of the metal incorporated tetrapyrrole molecules, porphyrin, chlorin and bacteriochlorin.Chapter 3 has provided the NLO properties of certain organic molecules by computational tools. The chapter is divided into four parts. The first part has described the nonlinear optical properties of chromophore (D-n-A) and bichromophore (D-n-A-A-n-D) systems, which were separated by methylene spacer, by making use of DPT and semiempirical calculations.Chapter 4: A series of polyurethanes was prepared from cardanol, a renewable resource and a waste of the cashew industry by previously designed bifunctional and multifunctional polymers using quantum theoretical approach.Chapter 5: A series of chiral polyurethanes with main chain bis azo diol groups in the polymer backbone was designed and NLO activity was predicted by ZlNDO/ CV methods.In Chapter 7, polyurethanes were first designed by computational methods and the NLO properties were predicted by correction vector method. The designed bifunctional and multifunctional polyurethanes were synthesized by varying the chiral-achiral diol compositions

Extent and limitations of density functional theory in describing magnetic systems

The performance of density-functional theory to solve the exact, nonrelativistic, many-electron problem for magnetic systems has been explored in a new implementation imposing space and spin symmetry constraints, as in ab initio wave function theory. Calculations on selected systems representative of organic diradicals, molecular magnets and antiferromagnetic solids carried out with and without these constraints lead to contradictory results, which provide numerical illustration on this usually obviated problem. It is concluded that the present exchange-correlation functionals provide reasonable numerical results although for the wrong physical reasons, thus evidencing the need for continued search for more accurate expressions.