955 resultados para First-principles calculation


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This paper describes our recent extraction of ancient DNA (aDNA) from Holocene pollen and discusses the potential of the technique for elucidating timescales of evolutionary change. We show that plastid DNA is recoverable and usable from pollen grains of Scots pine Pinus sylvestris from 10 ka and 100 years ago. Comparison of the ancient sequences with modern sequences, obtained from an extant population, establish a first genetic link between modern and fossil samples of Scots pine, providing a genetic continuity through time. One common haplotype is present in each of the three periods investigated, suggesting that it persisted near the lake throughout the postglacial. The retrieval of aDNA from pollen has major implications for palaeoecology by allowing (i) investigation of population level dynamics in time and space, and (ii) tracing ancestry of populations and developing phylogenetic trees that include extinct as well as extant taxa. The method should work over the last glacial oscillation, thus giving access to ancestry of populations over a crucial period of time for the understanding of the relationship between speciation and climate change.

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Pollen grains are microscopic so their identification and quantification has, for decades, depended upon human observers using light microscopes: a labour-intensive approach. Modern improvements in computing and imaging hardware and software now bring automation of pollen analyses within reach. In this paper, we provide the first review in over 15 yr of progress towards automation of the part of palynology concerned with counting and classifying pollen, bringing together literature published from a wide spectrum of sources. We
consider which attempts offer the most potential for an automated palynology system for universal application across all fields of research concerned with pollen classification and counting. We discuss what is required to make the datasets of these automated systems as acceptable as those produced by human palynologists, and present suggestions for how automation will generate novel approaches to counting and classifying pollen that have hitherto been unthinkable.

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Recent experimental results definitively showed, for the first time, optical radiation mediated by the slow mode surface plasmon polariton of metal-oxide-metal tunnel junctions. Here, dispersion curves for this mode are calculated. They are consistent with first-order grating coupling to light at the energies of the experimental emission peaks. The curves are then used to analyze second-order and high-energy (> 2.35 eV) grating coupling of the polaritons to radiation. Finally, variation of slow mode damping as a function of energy is used to explain qualitatively the relative experimental peak emission intensities and the absence of radiation peaks above 2.35 eV.

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While German labour lawyers were still awaiting the German Constitutional Court’s final verdict on the principles established by the Mangold case, the Court of Justice of the European Union re-visited the question what exactly are the effects of Directive 2000/78 and the constitutional principle of non-discrimination on grounds of age. This article analyses the constitutional relevance of this case in two respects. First, it argues that the Court has accepted neither direct horizontal effects of directives nor direct effects of constitutional principles, but rather - much more cautiously - reiterated the rule that directives on constitutional principles such as non-discrimination can exclude the application of national legislation in horizontal cases. The article also demonstrates that this cautious approach has succeeded in convincing the German Constitutional Court that the Mangold judgment was not ultra vires. Consequently, the claim challenging that judgment was dismissed and a constitutional crisis avoided.

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The desire for more robust supply chains has led to a growth in theoretical and practical interest in the application of both preventive and impact reductive disturbance management principles. This application should ultimately lead to less vulnerable and more competitive supply chains. Based on the extant literature we identify fresh food supply chain's contextual factors (products, processes, supply chain networks and supply chain business environment) and their corresponding characteristics, as well as the main disturbance management principles used. To analyse their influence on the selection and application of disturbance management principles in fresh food supply chains we conducted three case studies. In each case we collected data on the relevant contextual factors, disturbance management principles applied and company background. As an underlying methodology, we first conduct within-case analysis and then expand the analyses to a cross-case context. Based on the findings from these case studies, propositions are built concerning the nature of contextual factors and their characteristics, and their influence on the selection and application of disturbance management principles in fresh food supply chains. Our main findings are related to the identification of contextual characteristics of fresh food supply chains that are either critical vulnerability sources, critical enablers or conditionals and as such require, facilitate or condition selection and application of disturbance management principles.

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For a number of years, there has been a major effort to calculate electron-impact excitation data for every ion stage of iron embodied by the ongoing efforts of the IRON project by Hummer et al (1993 Astron. Astrophys. 279 298). Due to the complexity of the targets, calculations for the lower stages of ionization have been limited to either intermediate-coupling calculations within the ground configurations or LS -coupling calculations of the ground and excited configurations. However, accurate excitation data between individual levels within both the ground and excited configurations of the low charge-state ions are urgently required for applications to both astrophysical and laboratory plasmas. Here we report on the results of the first intermediate-coupling R -matrix calculation of electron-impact excitation for Fe 4+ for which the close-coupling (CC) expansion includes not only those levels of the 3d 4 ground configuration, but also the levels of the 3d 3 4s, 3d 3 4p, 3d 3 4d and 3d 2 4s 2 excited configurations. With 359 levels in the CC expansion and over 2400 scattering channels for many of the J Π partial waves, this represents the largest electron–ion scattering calculation to date and it was performed on massively parallel computers using a recently developed set of relativistic parallel R -matrix programs.

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O trabalho apresentado teve como principal objetivo a caracterização dos problemas aerodinâmicos e estruturais a serem observados no projeto de um Autogiro. Numa primeira etapa do trabalho, alguns conceitos básicos dos princípios da aerodinâmica que gera forças durante o voo destas aeronaves são delineadas. Numa segunda parte os componentes integrantes de um autogiro são modelados, onde alguns serão examinados por elementos finitos. Seguidamente foi realizado um cálculo á sustentação da asa, de modo a que o autogiro consiga levantar voo. Posteriormente, realizaram-se cálculos em algumas ligações aparafusadas, que se consideraram ser mais importantes para a intensidade das forças. Este cálculo teve como o objetivo, determinar se as ligações aparafusadas respeitam o critério de segurança. Finalmente, executou-se uma análise em elementos finitos na estrutura e no rotor, de maneira a avaliar o comportamento em termos da distribuição de tensões. Nesta etapa final também foi realizada uma análise às vibrações do autogiro, determinando as frequências naturais na estrutura e asa do rotor.

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Trabalho Final de Mestrado elaborado no Laboratório Nacional de Engenharia Civil (LNEC) para a obtenção do grau de Mestre em Engenharia Civil pelo Instituto Superior de Engenharia de Lisboa no âmbito do protocolo de cooperação entre o ISEL e o LNEC

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A new method for sampling the exact (within the nodal error) ground state distribution and nondiflPerential properties of multielectron systems is developed and applied to firstrow atoms. Calculated properties are the distribution moments and the electronic density at the nucleus (the 6 operator). For this purpose, new simple trial functions are developed and optimized. First, using Hydrogen as a test case, we demonstrate the accuracy of our algorithm and its sensitivity to error in the trial function. Applications to first row atoms are then described. We obtain results which are more satisfactory than the ones obtained previously using Monte Carlo methods, despite the relative crudeness of our trial functions. Also, a comparison is made with results of highly accurate post-Hartree Fock calculations, thereby illuminating the nodal error in our estimates. Taking into account the CPU time spent, our results, particularly for the 8 operator, have a relatively large variance. Several ways of improving the eflSciency together with some extensions of the algorithm are suggested.

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Mathematical predictions of flow conditions along a steep gradient rock bedded stream are examined. Stream gage discharge data and Manning's Equation are used to calculate alternative velocities, and subsequently Froude Numbers, assuming varying values of velocity coefficient, full depth or depth adjusted for vertical flow separation. Comparison of the results with photos show that Froude Numbers calculated from velocities derived from Manning's Equation, assuming a velocity coefficient of 1.30 and full depth, most accurately predict flow conditions, when supercritical flow is defined as Froude Number values above 0.84. Calculated Froude Number values between 0.8 and 1.1 correlate well with observed transitional flow, defined as the first appearance of small diagonal waves. Transitions from subcritical through transitional to clearly supercritical flow are predictable. Froude Number contour maps reveal a sinuous rise and fall of values reminiscent of pool riffle energy distribution.

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As a major manufacturing hub in southern Ontario, Hamilton enjoyed considerable economic stability during the twentieth century. However, like most industrial-based cities, Hamilton’s role as a North American manufacturing producer has faded since the 1970’s. This has resulted in dramatic socio-economic impacts, most of which are centered on the inner city. There have been many attempts to revive the core. This includes Hamilton’s most recent urban renewal plans, based upon the principles of Richard Florida’s creative city hypothesis and Ontario’s Places to Grow Act (2005). Common throughout all of Hamilton’s urban renewal initiatives has been the role of the local press. In this thesis I conduct a discourse analysis of media based knowledge production. I show that the local press reproduces creative city discourses as local truths to substantiate and validate a revanchist political agenda. By choosing to celebrate the creative class culture, the local press fails to question its repercussions

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The ionization potential of small Hg_n clusters has been calculated. For the first time good agreement with experimental results has been obtained. It is shown that interatomic Coulomb interactions are important. The energy of Hg_n^+ is calculated using the unrestricted inhomogeneous Hartree-Fock approximation. As a consequence of a change in the charge distribution in Hg_n^+ , we obtain an abrupt change in the slope of the ionization potential at the critical cluster size n_cr ~ 14. The presented results are expected to be valid for covalent clusters in between ionized van der Waals clusters and metallic clusters.

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The time dependence of a heavy-ion-atom collision system is solved via a set of coupled channel equations using energy eigenvalues and matrix elements from a self-consistent field relativistic molecular many-electron Dirac-Fock-Slater calculation. Within this independent particle model we give a full many-particle interpretation by performing a small number of single-particle calculations. First results for the P(b) curves for the Ne K-hole excitation for the systems F{^8+} - Ne and F{^6+} - Ne as examples are discussed.

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A pioneer team of students of the University of Girona decided to design and develop an autonomous underwater vehicle (AUV) called ICTINEU-AUV to face the Student Autonomous Underwater Challenge-Europe (SAUC-E). The prototype has evolved from the initial computer aided design (CAD) model to become an operative AUV in the short period of seven months. The open frame and modular design principles together with the compatibility with other robots previously developed at the lab have provided the main design philosophy. Hence, at the robot's core, two networked computers give access to a wide set of sensors and actuators. The Gentoo/Linux distribution was chosen as the onboard operating system. A software architecture based on a set of distributed objects with soft real time capabilities was developed and a hybrid control architecture including mission control, a behavioural layer and a robust map-based localization algorithm made ICTINEU-AUV the winning entry

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In this session we look at the sorts of errors that occur in programs, and how we can use different testing and debugging strategies (such as unit testing and inspection) to track them down. We also look at error handling within the program and at how we can use Exceptions to manage errors in a more sophisticated way. These slides are based on Chapter 6 of the Book 'Objects First with BlueJ'