Advanced density functional theory methods for materials science

In this work we chiefly deal with two broad classes of problems in computational materials science, determining the doping mechanism in a semiconductor and developing an extreme condition equation of state. While solving certain aspects of these questions is well-trodden ground, both require extending the reach of existing methods to fully answer them. Here we choose to build upon the framework of density functional theory (DFT) which provides an efficient means to investigate a system from a quantum mechanics description.

Zinc Phosphide (Zn₃P₂) could be the basis for cheap and highly efficient solar cells. Its use in this regard is limited by the difficulty in n-type doping the material. In an effort to understand the mechanism behind this, the energetics and electronic structure of intrinsic point defects in zinc phosphide are studied using generalized Kohn-Sham theory and utilizing the Heyd, Scuseria, and Ernzerhof (HSE) hybrid functional for exchange and correlation. Novel 'perturbation extrapolation' is utilized to extend the use of the computationally expensive HSE functional to this large-scale defect system. According to calculations, the formation energy of charged phosphorus interstitial defects are very low in n-type Zn₃P₂ and act as 'electron sinks', nullifying the desired doping and lowering the fermi-level back towards the p-type regime. Going forward, this insight provides clues to fabricating useful zinc phosphide based devices. In addition, the methodology developed for this work can be applied to further doping studies in other systems.

Accurate determination of high pressure and temperature equations of state is fundamental in a variety of fields. However, it is often very difficult to cover a wide range of temperatures and pressures in an laboratory setting. Here we develop methods to determine a multi-phase equation of state for Ta through computation. The typical means of investigating thermodynamic properties is via ’classical’ molecular dynamics where the atomic motion is calculated from Newtonian mechanics with the electronic effects abstracted away into an interatomic potential function. For our purposes, a ’first principles’ approach such as DFT is useful as a classical potential is typically valid for only a portion of the phase diagram (i.e. whatever part it has been fit to). Furthermore, for extremes of temperature and pressure quantum effects become critical to accurately capture an equation of state and are very hard to capture in even complex model potentials. This requires extending the inherently zero temperature DFT to predict the finite temperature response of the system. Statistical modelling and thermodynamic integration is used to extend our results over all phases, as well as phase-coexistence regions which are at the limits of typical DFT validity. We deliver the most comprehensive and accurate equation of state that has been done for Ta. This work also lends insights that can be applied to further equation of state work in many other materials.

The use of freshwater science in policy development

This article explores the diversity of scientific disciplines and paradigms, their relevance for policy development, how policy emerges throughout society,-and the mechanisms by which scientists can promote the value of science in policy formation. The author gives examples from various countries where freshwater science was used to inform policy.

The development of freshwater science in Britain, and British contributions abroad, 1900-2000

This article outlines the development of freshwater science between 1900 and 2000 and in particular traces British contributions, both to a deepened knowledge of specifics and to their interrelation as environmental and ecological science. The author provides a selected bibliography of important publications relevant to the topic of the article.

A medicina iluminista e o vitalismo: uma discussão do Nouveaux Éléments de la Science de l‟Homme de Paul-Joseph Barthez (1734-1806).

A dissertação comenta criticamente as interpretações recentes referentes ao vitalismo no século XVIII, dedicando atenção especial aos Nouveuax Éléments de la Science de lHomme (publicado primeiramente em 1778), de Paul-Joseph Barthez (1734-1806). Até a segunda metade do século XX, como é primeiramente argumentado nesta dissertação, intérpretes do iluminismo entendiam a doutrina mecanicista como a herdeira direta da Revolução Científica, bem como a corrente dominante no mundo das ciências da vida ao longo de todo o século XVIII. Assim, na historiografia do século passado, o vitalismo era ou escassamente mencionado, ou visto como uma retrógrada corrente anti-iluminista. Mais recentemente, vários historiadores e pesquisadores da história das ciências no século XVIII (sobretudo Williams e Reill) entendem o iluminismo de um modo mais amplo e plural, considerando o vitalismo iluminista (um termo proposto por Reill) como parte integrante de um conceito mais dinâmico de iluminismo. A seguir, são apresentados a doutrina mecanicista e seus conceitos centrais, bem como as ideias de alguns dos principais representantes do mecanicismo no século XVII e início do XVIII, no caso, mais especificamente, do mecanicismo newtoniano. Em seguida, são expostos e comentados a doutrina vitalista e seus conceitos, no que é dado destaque ao vitalismo na Universidade de Montpellier. Nesse contexto, são comentados conceitos vitalistas, tal como apresentados nos Nouveuax Éléments de la Science de lHomme, no qual Barthez propõe uma nova fisiologia baseada no princípio vital; nisso são apresentados sua metodologia de pesquisa, o conceito de princípio vital, as forças sensitivas e motrizes do princípio da vida, além dos conceitos de simpatia, sinergia e, por fim, o conceito de temperamento. Esses conceitos ou essa terminologia , tal como é mostrado, não são originalmente concebidos por Barthez, mas foram por ele reapropriados e reformulados em debate com o newtonianismo e demais correntes filosóficas médicas desde a Antiguidade até o século XVIII, assim como com observações e experimentos próprios às investigações médico-científicas da época. Como resultado, é alcançada uma compreensão da doutrina vitalista como um esforço intelectual inovador tanto interagindo quanto integrado com o debate científico contemporâneo, ou seja, os médicos vitalistas se viam e, em geral, eram vistos como atuando segundo os padrões de cientificidade exigidos por seus pares.

Interrelated contributions to freshwater science over 78 years: A guide to published work from the Freshwater Biological Association, Institute of Freshwater Ecology and Centre for Ecology and Hydrology, 1929-2006

This article introduces a new listing of published scientific contributions from the Freshwater Biological Association (FBA) and its later Research Council associates – the Institute of Freshwater Ecology (1989–2000) and the Centre for Ecology and Hydrology (2000+). The period 1929–2006 is covered. The authors offer also information on specific features of the listing; also an outline of influences that underlay the research, and its scientific scope.

Formal methods in the foundations of science

The intent of this study is to provide formal apparatus which facilitates the investigation of problems in the methodology of science. The introduction contains several examples of such problems and motivates the subsequent formalism.

A general definition of a formal language is presented, and this definition is used to characterize an individual’s view of the world around him. A notion of empirical observation is developed which is independent of language. The interplay of formal language and observation is taken as the central theme. The process of science is conceived as the finding of that formal language that best expresses the available experimental evidence.

To characterize the manner in which a formal language imposes structure on its universe of discourse, the fundamental concepts of elements and states of a formal language are introduced. Using these, the notion of a basis for a formal language is developed as a collection of minimal states distinguishable within the language. The relation of these concepts to those of model theory is discussed.

An a priori probability defined on sets of observations is postulated as a reflection of an individual’s ontology. This probability, in conjunction with a formal language and a basis for that language, induces a subjective probability describing an individual’s conceptual view of admissible configurations of the universe. As a function of this subjective probability, and consequently of language, a measure of the informativeness of empirical observations is introduced and is shown to be intuitively plausible – particularly in the case of scientific experimentation.

The developed formalism is then systematically applied to the general problems presented in the introduction. The relationship of scientific theories to empirical observations is discussed and the need for certain tacit, unstatable knowledge is shown to be necessary to fully comprehend the meaning of realistic theories. The idea that many common concepts can be specified only by drawing on knowledge obtained from an infinite number of observations is presented, and the problems of reductionism are examined in this context.

A definition of when one formal language can be considered to be more expressive than another is presented, and the change in the informativeness of an observation as language changes is investigated. In this regard it is shown that the information inherent in an observation may decrease for a more expressive language.

The general problem of induction and its relation to the scientific method are discussed. Two hypotheses concerning an individual’s selection of an optimal language for a particular domain of discourse are presented and specific examples from the introduction are examined.

Information science and the scientist. A look at information requirements and the technologies available to scientists in the pursuit of information

A review article looking at the type of information requirements commonly shared by scientists and their use of traditional information services. Areas covered include primary requirements of IFE (Institute of Freshwater Ecology) staff, pure versus applied research, informal and personal sources of information, and traditional library and information services. It goes on to describe how research into information systems and technology may improve the wider accessibility and use of information to the scientific community. Technologies covered include online databases, telecommunications, gateways, expert systems, optical technology and applications of CDROM.

The Science Café Movement on the Mississippi Gulf Coast

Science Cafes present a casual meeting place where people who may have little or no science background can learn about a current scientific topic in an informal and friendly environment. The coffee shop setting is designed to be inviting and informal so that students, faculty, and community members can feel comfortable and engage in lively and meaningful conversations. The café is organized around an interesting scientific topic with a brief presentation by a scientist and may include a short video clip. A Science Café can (1) provide an opportunity and venue for increasing science literacy, (2) publicize local scientific endeavors, and (3) identify the library as an epicenter of informal education on the campus and in the community. This presentation will describe the development of the Science Café at the University of Southern Mississippi Gulf Coast campus Library in Long Beach and plans for future cafes on the Mississippi coast.

The Marine Science Library, Resource Center : poster presentation

The first concept of a new library was introduced in 2001 by a faculty member at the University of Texas Marine Science Institute. The suggestion for the construction of a new library was based on two specific reasons: existing library is located in one of the most vulnerable buildings to hurricane damage and the library has outgrown its current space. This presentation provides a general overview of the current status and changing needs of the Marine Science Library and how the idea of a new library finally became a reality

Published work on freshwater science from the FBA, IFE and CEH, 1929-2006

A new listing of published scientific contributions from the Freshwater Biological Association (FBA) and its later Research Council associates – the Institute of Freshwater Ecology (1989–2000) and the Centre for Ecology and Hydrology (2000+) is provided. The period 1929–2006 is covered. The compilation extends an earlier list assembled by in 1979.

Treewidth: theory and applications to computer science

This report is an introduction to the concept of treewidth, a property of graphs that has important implications in algorithms. Some basic concepts of graph theory are presented in the first chapter for those readers that are not familiar with the notation. In Chapter 2, the definition of treewidth and some different ways of characterizing it are explained. The last two chapters focus on the algorithmic implications of treewidth, which are very relevant in Computer Science. An algorithm to compute the treewidth of a graph is presented and its result can be later applied to many other problems in graph theory, like those introduced in the last chapter.

Quando os médicos julgam e os juízes tratam psiquiatria e normalização no sistema penal brasileiro

Esta dissertação discute as funções desempenhadas pelo psiquiatra no sistema penal brasileiro, que são a assistência aos transtornos mentais, a avaliação da responsabilidade sobre um ato delituoso e a elaboração de laudos para a concessão do benefício da libertação progressiva a presos comuns. São apresentados os impasses advindos do contato entre justiça e ciência, demonstrando-se como, nos dois últimos casos, o psiquiatra não lida com seu objeto habitual, o doente mental, mas com um outro diverso, o indivíduo perigoso. Para conhecer e controlar este novo objeto a psiquiatria forma, junto com o judiciário, um outro poder denominado, conforme Michel Foucault, normalizador que, sob uma ótica genealógica, transcende o seu objeto original, transformando-se em meio de controle de todo o corpo social. Tendo por principal referencial teórico a obra daquele pensador francês, notadamente os textos vindos à luz nos últimos anos, com a publicação da transcrição de cursos e de outros artigos dispersos, este mecanismo de controle social é analisado, discutindo-se as transformações por que vem passando nas últimas décadas. Paralelamente, é defendida a extinção da necessidade do referendo psiquiátrico à progressão do regime prisional, como forma de corrigir um sistema que não funciona satisfatoriamente.