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Electrons in 5f Systems / 5f ElektronensystemeLe, Duc-Anh 15 October 2010 (has links) (PDF)
The localized/delocalized duality of 5f electrons plays an important role in understanding the complex physics of actinides. Band-structure calculations based on the ad hoc assumption that 5f electrons are simultaneously localized and delocalized explained the observed dHvA experiments very well. This ad hoc assumption also gives the correct equilibrium volume for delta-Pu. Experimentally, the duality of 5f electrons is observed by inelastic neutron scattering experiments, or by soft X-ray angle-resolved photoelectron spectroscopy. It is worth recalling that the origin of partial localization in the 3d and 5f systems is quite different. In compounds with 3d electrons, the large crystalline electric field set up by the surrounding environment of transition metal ions plays a major role. On the other hand, in 5f systems, the Hund's rule correlations play the key role whilst the crystalline electric field is less important.
In this thesis we have studied the effect of intra-atomic correlations on anisotropies in hopping matrix elements of different 5f orbitals. For that purpose, we used the effective model that includes on-site interactions that are responsible for Hund's rules and effective hopping terms that result from the hybridization of different 5f orbitals with the environment. Two different approximations, namely, rotationally invariant slave-boson mean-field (RISBMF) and infinite time-evolving block decimation (iTEBD), have been used to investigate the ground-state properties of the Hamiltonian. We have demonstrated that Hund's rule correlations enhance strongly anisotropies in hopping matrix elements. For a certain range of 5f bandwidth parameters this effect may result in a complete suppression of hopping processes for some of 5f orbitals, i.e., the system is in a partially localized phase. Within the RISBMF method, we calculated the ground-state properties and the phase diagram of the system. The suppression of hopping processes in some of 5f orbitals due to Hund's rule correlations can be seen through orbital-dependent quasiparticle weights. In a mean-field theory, a quasiparticle weight of zero for an orbital means a complete suppression of hopping processes in this orbital. Thus, quasiparticle weights and occupation numbers were used to classify partially localized phases. In the calculated phase diagram we obtain four partially localized phases that can be separated into two different sets. In the first set electrons in two orbitals are localized. In the second, electrons in one orbital are localized. The difference between the two sets is not simply the number of localized orbitals but the mechanism for the partial localization. For the first set, the Hund's rule mechanism applies: only those 5f electrons that enable the remaining ones to form a Hund's rule state will delocalize. This mechanism requires to have at least two localized orbitals, therefore it is definitely not applicable to those phases with only one localized orbital. For the second set, a situation similar to a single-band Mott-Hubbard transition applies. The direct on-site Coulomb interaction between jz and -jz electrons plays the key role for understanding the partial localization transition. In order to assess the validity of the RISBMF results we have used the iTEBD method to calculate the ground-state properties of a 1D system. Qualitatively, the two approaches agree with each other. However, we found an area where the RISBMF yields an artificial ground-state. Note that the mean-field method is worst for a 1D system. Therefore one shoud not judge from it the quality of the RISBMF method for the more general case.
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Electrons in 5f SystemsLe, Duc-Anh 11 October 2010 (has links)
The localized/delocalized duality of 5f electrons plays an important role in understanding the complex physics of actinides. Band-structure calculations based on the ad hoc assumption that 5f electrons are simultaneously localized and delocalized explained the observed dHvA experiments very well. This ad hoc assumption also gives the correct equilibrium volume for delta-Pu. Experimentally, the duality of 5f electrons is observed by inelastic neutron scattering experiments, or by soft X-ray angle-resolved photoelectron spectroscopy. It is worth recalling that the origin of partial localization in the 3d and 5f systems is quite different. In compounds with 3d electrons, the large crystalline electric field set up by the surrounding environment of transition metal ions plays a major role. On the other hand, in 5f systems, the Hund's rule correlations play the key role whilst the crystalline electric field is less important.
In this thesis we have studied the effect of intra-atomic correlations on anisotropies in hopping matrix elements of different 5f orbitals. For that purpose, we used the effective model that includes on-site interactions that are responsible for Hund's rules and effective hopping terms that result from the hybridization of different 5f orbitals with the environment. Two different approximations, namely, rotationally invariant slave-boson mean-field (RISBMF) and infinite time-evolving block decimation (iTEBD), have been used to investigate the ground-state properties of the Hamiltonian. We have demonstrated that Hund's rule correlations enhance strongly anisotropies in hopping matrix elements. For a certain range of 5f bandwidth parameters this effect may result in a complete suppression of hopping processes for some of 5f orbitals, i.e., the system is in a partially localized phase. Within the RISBMF method, we calculated the ground-state properties and the phase diagram of the system. The suppression of hopping processes in some of 5f orbitals due to Hund's rule correlations can be seen through orbital-dependent quasiparticle weights. In a mean-field theory, a quasiparticle weight of zero for an orbital means a complete suppression of hopping processes in this orbital. Thus, quasiparticle weights and occupation numbers were used to classify partially localized phases. In the calculated phase diagram we obtain four partially localized phases that can be separated into two different sets. In the first set electrons in two orbitals are localized. In the second, electrons in one orbital are localized. The difference between the two sets is not simply the number of localized orbitals but the mechanism for the partial localization. For the first set, the Hund's rule mechanism applies: only those 5f electrons that enable the remaining ones to form a Hund's rule state will delocalize. This mechanism requires to have at least two localized orbitals, therefore it is definitely not applicable to those phases with only one localized orbital. For the second set, a situation similar to a single-band Mott-Hubbard transition applies. The direct on-site Coulomb interaction between jz and -jz electrons plays the key role for understanding the partial localization transition. In order to assess the validity of the RISBMF results we have used the iTEBD method to calculate the ground-state properties of a 1D system. Qualitatively, the two approaches agree with each other. However, we found an area where the RISBMF yields an artificial ground-state. Note that the mean-field method is worst for a 1D system. Therefore one shoud not judge from it the quality of the RISBMF method for the more general case.
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Archetype development and governance methodologies for the electronic health recordMoner Cano, David 22 March 2021 (has links)
[ES] La interoperabilidad semántica de la información sanitaria es un requisito imprescindible para la sostenibilidad de la atención sanitaria, y es fundamental para afrontar los nuevos retos sanitarios de un mundo globalizado. Esta tesis aporta nuevas metodologías para abordar algunos de los aspectos fundamentales de la interoperabilidad semántica, específicamente aquellos relacionados con la definición y gobernanza de modelos de información clínica expresados en forma de arquetipo.
Las aportaciones de la tesis son:
- Estudio de las metodologías de modelado existentes de componentes de interoperabilidad semántica que influirán en la definición de una metodología de modelado de arquetipos.
- Análisis comparativo de los sistemas e iniciativas existentes para la gobernanza de modelos de información clínica.
- Una propuesta de Metodología de Modelado de Arquetipos unificada que formalice las fases de desarrollo del arquetipo, los participantes requeridos y las buenas prácticas a seguir.
- Identificación y definición de principios y características de gobernanza de arquetipos.
- Diseño y desarrollo de herramientas que brinden soporte al modelado y la gobernanza de arquetipos.
Las aportaciones de esta tesis se han puesto en práctica en múltiples proyectos y experiencias de desarrollo. Estas experiencias varían desde un proyecto local dentro de una sola organización que requirió la reutilización de datos clínicos basados en principios de interoperabilidad semántica, hasta el desarrollo de proyectos de historia clínica electrónica de alcance nacional. / [CA] La interoperabilitat semàntica de la informació sanitària és un requisit imprescindible per a la sostenibilitat de l'atenció sanitària, i és fonamental per a afrontar els nous reptes sanitaris d'un món globalitzat. Aquesta tesi aporta noves metodologies per a abordar alguns dels aspectes fonamentals de la interoperabilitat semàntica, específicament aquells relacionats amb la definició i govern de models d'informació clínica expressats en forma d'arquetip. Les aportacions de la tesi són: - Estudi de les metodologies de modelatge existents de components d'interoperabilitat semàntica que influiran en la definició d'una metodologia de modelatge d'arquetips. - Anàlisi comparativa dels sistemes i iniciatives existents per al govern de models d'informació clínica. - Una proposta de Metodologia de Modelatge d'Arquetips unificada que formalitza les fases de desenvolupament de l'arquetip, els participants requerits i les bones pràctiques a seguir. - Identificació i definició de principis i característiques de govern d'arquetips. - Disseny i desenvolupament d'eines que brinden suport al modelatge i al govern d'arquetips. Les aportacions d'aquesta tesi s'han posat en pràctica en múltiples projectes i experiències de desenvolupament. Aquestes experiències varien des d'un projecte local dins d'una sola organització que va requerir la reutilització de dades clíniques basades en principis d'interoperabilitat semàntica, fins al desenvolupament de projectes d'història clínica electrònica d'abast nacional. / [EN] Semantic interoperability of health information is an essential requirement for the sustainability of healthcare, and it is essential to face the new health challenges of a globalized world. This thesis provides new methodologies to tackle some of the fundamental aspects of semantic interoperability, specifically those aspects related to the definition and governance of clinical information models expressed in the form of archetypes.
The contributions of the thesis are:
- Study of existing modeling methodologies of semantic interoperability components that will influence in the definition of an archetype modeling methodology.
- Comparative analysis of existing clinical information model governance systems and initiatives.
- A proposal of a unified Archetype Modeling Methodology that formalizes the phases of archetype development, the required participants, and the good practices to be followed.
- Identification and definition of archetype governance principles and characteristics.
- Design and development of tools that provide support to archetype modeling and governance.
The contributions of this thesis have been put into practice in multiple projects and development experiences. These experiences vary from a local project inside a single organization that required a reuse on clinical data based on semantic interoperability principles, to the development of national electronic health record projects. / This thesis was partially funded by the Ministerio de Economía y Competitividad, ayudas para contratos para la formación de doctores en empresas “Doctorados Industriales”, grant DI-14-06564 and by the Agencia Valenciana de la Innovación, ayudas del Programa de Promoción del Talento – Doctorados empresariales (INNODOCTO), grant INNTA3/2020/12. / Moner Cano, D. (2021). Archetype development and governance methodologies for the electronic health record [Tesis doctoral]. Universitat Politècnica de València. https://doi.org/10.4995/Thesis/10251/164916
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Modelos de representación de arquetipos en sistemas de información sanitarios.Menárguez Tortosa, Marcos 29 May 2013 (has links)
En esta tesis doctoral se presenta una propuesta de representación ontológica de la arquitectura de modelo dual de la Historia Clínica Electrónica. La representación de arquetipos con el lenguaje OWL ha permitido: 1) la definición e implementación de un método de evaluación de la calidad de arquetipos basado en técnicas de razonamiento, 2) la definición de una metodología y un marco de trabajo para la interoperabilidad de modelos de contenido clínico, y 3) la aplicación de técnicas y herramientas de desarrollo de software dirigido por modelos para la generación automática de sistemas de información sanitarios a partir de arquetipos. / In this doctoral thesis an ontology-based approach for representing the dual model architecture of Electronic Health Record is presented. The representation of archetypes in OWL allows: 1) the definition and implementation of a quality evaluation method for archetypes based on reasoning techniques, 2) the definition of a methodology and a framework for the interoperability of clinical content models, and 3) applying model driven software development techniques and tools for the automatic generation of health information systems from archetypes.
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Reforma územného členenia a verejnej správy na Slovensku / Reform of territorial division and public administration in SlovakiaŠvec, Róbert January 2009 (has links)
The work presented here gives a summary of territorial division and public administration development in Slovakia as the bases for present reform of public administration. This work deals with realization of this reform of public administration and territorial division in Slovakia and evaluate process and fulfillment of purposes of this reform. Key words: , , , , , , , , , , , , ,
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Aprofundando as noções de dependência e envelhecimento em distribuições bivariadas de probabilidade / Deepening the notions of dependence and aging in bivariate probability distributionsPinto, Jayme Augusto Duarte Pereira 21 March 2014 (has links)
A distribuição bivariada de Marshall-Olkin é estendida, relaxando-se a hipótese de choques exponencialmente distribuídos e assumindo-se dependência entre os choques individuais. Abordagem semelhante é considerada para sua versão dual. Representação por meio de cópula, propriedades probabilísticas e de confiabilidade assim como resultados em valores extremos são então obtidos. A propriedade de falta de memória bivariada é estendida assumindo-se uma função de dependência sem memória. Uma nova classe de distribuições caracterizada por essa propriedade estendida é introduzida. Correspondentes interpretações geométricas, procedimentos de construção, representação estocástica, relação com cópula de sobrevivência e propriedades de confiabilidade são derivadas. / Bivariate Marshall-Olkin model, Dual model, Exponential representation, Dependence function, Bivariate aging, Copula, Survival copula, Stochastic order, Bivariate extreme value distribution, Pickands measure, Pickands dependence function, Failure rate, Bivariate hazard gradient, Bivariate lack-of-memory, Residual lifetime vector, Characterization.
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Aprofundando as noções de dependência e envelhecimento em distribuições bivariadas de probabilidade / Deepening the notions of dependence and aging in bivariate probability distributionsJayme Augusto Duarte Pereira Pinto 21 March 2014 (has links)
A distribuição bivariada de Marshall-Olkin é estendida, relaxando-se a hipótese de choques exponencialmente distribuídos e assumindo-se dependência entre os choques individuais. Abordagem semelhante é considerada para sua versão dual. Representação por meio de cópula, propriedades probabilísticas e de confiabilidade assim como resultados em valores extremos são então obtidos. A propriedade de falta de memória bivariada é estendida assumindo-se uma função de dependência sem memória. Uma nova classe de distribuições caracterizada por essa propriedade estendida é introduzida. Correspondentes interpretações geométricas, procedimentos de construção, representação estocástica, relação com cópula de sobrevivência e propriedades de confiabilidade são derivadas. / Bivariate Marshall-Olkin model, Dual model, Exponential representation, Dependence function, Bivariate aging, Copula, Survival copula, Stochastic order, Bivariate extreme value distribution, Pickands measure, Pickands dependence function, Failure rate, Bivariate hazard gradient, Bivariate lack-of-memory, Residual lifetime vector, Characterization.
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