Application of a Bayesian/Generalised Least-Squares method to generate correlations between independent neutron fission yield data

Fission product yields are fundamental parameters for several nuclear engineering calculations and in particular for burn-up/activation problems. The impact of their uncertainties was widely studied in the past and valuations were released, although still incomplete. Recently, the nuclear community expressed the need for full fission yield covariance matrices to produce inventory calculation results that take into account the complete uncertainty data. In this work, we studied and applied a Bayesian/generalised least-squares method for covariance generation, and compared the generated uncertainties to the original data stored in the JEFF-3.1.2 library. Then, we focused on the effect of fission yield covariance information on fission pulse decay heat results for thermal fission of 235U. Calculations were carried out using different codes (ACAB and ALEPH-2) after introducing the new covariance values. Results were compared with those obtained with the uncertainty data currently provided by the library. The uncertainty quantification was performed with the Monte Carlo sampling technique. Indeed, correlations between fission yields strongly affect the statistics of decay heat. Introduction Nowadays, any engineering calculation performed in the nuclear field should be accompanied by an uncertainty analysis. In such an analysis, different sources of uncertainties are taken into account. Works such as those performed under the UAM project (Ivanov, et al., 2013) treat nuclear data as a source of uncertainty, in particular cross-section data for which uncertainties given in the form of covariance matrices are already provided in the major nuclear data libraries. Meanwhile, fission yield uncertainties were often neglected or treated shallowly, because their effects were considered of second order compared to cross-sections (Garcia-Herranz, et al., 2010). However, the Working Party on International Nuclear Data Evaluation Co-operation (WPEC)

Assessment of CTF boiling transition and critical heat flux modeling capabilities using the OECD/NRC BFBT and PSBT benchmark databases

Over the last few years, the Pennsylvania State University (PSU) under the sponsorship of the US Nuclear Regulatory Commission (NRC) has prepared, organized, conducted, and summarized two international benchmarks based on the NUPEC data—the OECD/NRC Full-Size Fine-Mesh Bundle Test (BFBT) Benchmark and the OECD/NRC PWR Sub-Channel and Bundle Test (PSBT) Benchmark. The benchmarks’ activities have been conducted in cooperation with the Nuclear Energy Agency/Organization for Economic Co-operation and Development (NEA/OECD) and the Japan Nuclear Energy Safety (JNES) Organization. This paper presents an application of the joint Penn State University/Technical University of Madrid (UPM) version of the well-known sub-channel code COBRA-TF (Coolant Boiling in Rod Array-Two Fluid), namely, CTF, to the steady state critical power and departure from nucleate boiling (DNB) exercises of the OECD/NRC BFBT and PSBT benchmarks. The goal is two-fold: firstly, to assess these models and to examine their strengths and weaknesses; and secondly, to identify the areas for improvement.

Development of a methodology for nuclear data uncertainty propagation on isotopic evolution calculations for advanced nuclear systems

Una apropiada evaluación de los márgenes de seguridad de una instalación nuclear, por ejemplo, una central nuclear, tiene en cuenta todas las incertidumbres que afectan a los cálculos de diseño, funcionanmiento y respuesta ante accidentes de dicha instalación. Una fuente de incertidumbre son los datos nucleares, que afectan a los cálculos neutrónicos, de quemado de combustible o activación de materiales. Estos cálculos permiten la evaluación de las funciones respuesta esenciales para el funcionamiento correcto durante operación, y también durante accidente. Ejemplos de esas respuestas son el factor de multiplicación neutrónica o el calor residual después del disparo del reactor. Por tanto, es necesario evaluar el impacto de dichas incertidumbres en estos cálculos. Para poder realizar los cálculos de propagación de incertidumbres, es necesario implementar metodologías que sean capaces de evaluar el impacto de las incertidumbres de estos datos nucleares. Pero también es necesario conocer los datos de incertidumbres disponibles para ser capaces de manejarlos. Actualmente, se están invirtiendo grandes esfuerzos en mejorar la capacidad de analizar, manejar y producir datos de incertidumbres, en especial para isótopos importantes en reactores avanzados. A su vez, nuevos programas/códigos están siendo desarrollados e implementados para poder usar dichos datos y analizar su impacto. Todos estos puntos son parte de los objetivos del proyecto europeo ANDES, el cual ha dado el marco de trabajo para el desarrollo de esta tesis doctoral. Por tanto, primero se ha llevado a cabo una revisión del estado del arte de los datos nucleares y sus incertidumbres, centrándose en los tres tipos de datos: de decaimiento, de rendimientos de fisión y de secciones eficaces. A su vez, se ha realizado una revisión del estado del arte de las metodologías para la propagación de incertidumbre de estos datos nucleares. Dentro del Departamento de Ingeniería Nuclear (DIN) se propuso una metodología para la propagación de incertidumbres en cálculos de evolución isotópica, el Método Híbrido. Esta metodología se ha tomado como punto de partida para esta tesis, implementando y desarrollando dicha metodología, así como extendiendo sus capacidades. Se han analizado sus ventajas, inconvenientes y limitaciones. El Método Híbrido se utiliza en conjunto con el código de evolución isotópica ACAB, y se basa en el muestreo por Monte Carlo de los datos nucleares con incertidumbre. En esta metodología, se presentan diferentes aproximaciones según la estructura de grupos de energía de las secciones eficaces: en un grupo, en un grupo con muestreo correlacionado y en multigrupos. Se han desarrollado diferentes secuencias para usar distintas librerías de datos nucleares almacenadas en diferentes formatos: ENDF-6 (para las librerías evaluadas), COVERX (para las librerías en multigrupos de SCALE) y EAF (para las librerías de activación). Gracias a la revisión del estado del arte de los datos nucleares de los rendimientos de fisión se ha identificado la falta de una información sobre sus incertidumbres, en concreto, de matrices de covarianza completas. Además, visto el renovado interés por parte de la comunidad internacional, a través del grupo de trabajo internacional de cooperación para evaluación de datos nucleares (WPEC) dedicado a la evaluación de las necesidades de mejora de datos nucleares mediante el subgrupo 37 (SG37), se ha llevado a cabo una revisión de las metodologías para generar datos de covarianza. Se ha seleccionando la actualización Bayesiana/GLS para su implementación, y de esta forma, dar una respuesta a dicha falta de matrices completas para rendimientos de fisión. Una vez que el Método Híbrido ha sido implementado, desarrollado y extendido, junto con la capacidad de generar matrices de covarianza completas para los rendimientos de fisión, se han estudiado diferentes aplicaciones nucleares. Primero, se estudia el calor residual tras un pulso de fisión, debido a su importancia para cualquier evento después de la parada/disparo del reactor. Además, se trata de un ejercicio claro para ver la importancia de las incertidumbres de datos de decaimiento y de rendimientos de fisión junto con las nuevas matrices completas de covarianza. Se han estudiado dos ciclos de combustible de reactores avanzados: el de la instalación europea para transmutación industrial (EFIT) y el del reactor rápido de sodio europeo (ESFR), en los cuales se han analizado el impacto de las incertidumbres de los datos nucleares en la composición isotópica, calor residual y radiotoxicidad. Se han utilizado diferentes librerías de datos nucleares en los estudios antreriores, comparando de esta forma el impacto de sus incertidumbres. A su vez, mediante dichos estudios, se han comparando las distintas aproximaciones del Método Híbrido y otras metodologías para la porpagación de incertidumbres de datos nucleares: Total Monte Carlo (TMC), desarrollada en NRG por A.J. Koning y D. Rochman, y NUDUNA, desarrollada en AREVA GmbH por O. Buss y A. Hoefer. Estas comparaciones demostrarán las ventajas del Método Híbrido, además de revelar sus limitaciones y su rango de aplicación. ABSTRACT For an adequate assessment of safety margins of nuclear facilities, e.g. nuclear power plants, it is necessary to consider all possible uncertainties that affect their design, performance and possible accidents. Nuclear data are a source of uncertainty that are involved in neutronics, fuel depletion and activation calculations. These calculations can predict critical response functions during operation and in the event of accident, such as decay heat and neutron multiplication factor. Thus, the impact of nuclear data uncertainties on these response functions needs to be addressed for a proper evaluation of the safety margins. Methodologies for performing uncertainty propagation calculations need to be implemented in order to analyse the impact of nuclear data uncertainties. Nevertheless, it is necessary to understand the current status of nuclear data and their uncertainties, in order to be able to handle this type of data. Great eórts are underway to enhance the European capability to analyse/process/produce covariance data, especially for isotopes which are of importance for advanced reactors. At the same time, new methodologies/codes are being developed and implemented for using and evaluating the impact of uncertainty data. These were the objectives of the European ANDES (Accurate Nuclear Data for nuclear Energy Sustainability) project, which provided a framework for the development of this PhD Thesis. Accordingly, first a review of the state-of-the-art of nuclear data and their uncertainties is conducted, focusing on the three kinds of data: decay, fission yields and cross sections. A review of the current methodologies for propagating nuclear data uncertainties is also performed. The Nuclear Engineering Department of UPM has proposed a methodology for propagating uncertainties in depletion calculations, the Hybrid Method, which has been taken as the starting point of this thesis. This methodology has been implemented, developed and extended, and its advantages, drawbacks and limitations have been analysed. It is used in conjunction with the ACAB depletion code, and is based on Monte Carlo sampling of variables with uncertainties. Different approaches are presented depending on cross section energy-structure: one-group, one-group with correlated sampling and multi-group. Differences and applicability criteria are presented. Sequences have been developed for using different nuclear data libraries in different storing-formats: ENDF-6 (for evaluated libraries) and COVERX (for multi-group libraries of SCALE), as well as EAF format (for activation libraries). A revision of the state-of-the-art of fission yield data shows inconsistencies in uncertainty data, specifically with regard to complete covariance matrices. Furthermore, the international community has expressed a renewed interest in the issue through the Working Party on International Nuclear Data Evaluation Co-operation (WPEC) with the Subgroup (SG37), which is dedicated to assessing the need to have complete nuclear data. This gives rise to this review of the state-of-the-art of methodologies for generating covariance data for fission yields. Bayesian/generalised least square (GLS) updating sequence has been selected and implemented to answer to this need. Once the Hybrid Method has been implemented, developed and extended, along with fission yield covariance generation capability, different applications are studied. The Fission Pulse Decay Heat problem is tackled first because of its importance during events after shutdown and because it is a clean exercise for showing the impact and importance of decay and fission yield data uncertainties in conjunction with the new covariance data. Two fuel cycles of advanced reactors are studied: the European Facility for Industrial Transmutation (EFIT) and the European Sodium Fast Reactor (ESFR), and response function uncertainties such as isotopic composition, decay heat and radiotoxicity are addressed. Different nuclear data libraries are used and compared. These applications serve as frameworks for comparing the different approaches of the Hybrid Method, and also for comparing with other methodologies: Total Monte Carlo (TMC), developed at NRG by A.J. Koning and D. Rochman, and NUDUNA, developed at AREVA GmbH by O. Buss and A. Hoefer. These comparisons reveal the advantages, limitations and the range of application of the Hybrid Method.

Thermal Scattering Libraries Processing (F4E, Task 6.2)

Presentación del trabajo realizado en el marco del proyecto F4E, sobre el procesamiento de librerías de dispersión térmica de neutrones en formato ACE para su uso con el código MCNP. Se presentan tanto los métodos y procedimientos empleados, como los resultados y diferencias entre las distintas fuentes de datos.

Propuesta de un modelo de sistema de información interorganizacional: aplicación en el sector de la domótica para la gestión de servicios del hogar digital

El sector de la edificación es uno de los principales sectores económicos en España y, además, es un componente básico de la actividad económica y social, debido a su importante papel como generador de empleo, proveedor de bienes e incentivador del crecimiento. Curiosamente, es uno de los sectores con menos regulación y organización y que, además, está formado mayoritariamente por empresas de pequeña y mediana dimensión (pymes) que, por su menor capacidad, a menudo, se quedan detrás de las grandes empresas en términos de adopción de soluciones innovadoras. La complejidad en la gestión de toda la información relacionada con un proyecto de edificación ha puesto de manifiesto claras ineficiencias que se traducen en un gasto innecesario bastante representativo. La información y los conocimientos aprendidos rara vez son transmitidos de una fase a otra dentro del proyecto de edificación y, mucho menos, reutilizados en otros proyectos similares. De este modo, no sólo se produce un gasto innecesario, sino que incluso podemos encontrar información contradictoria y obsoleta y, por tanto, inútil para la toma de decisiones. A lo largo de los años, esta situación ha sido motivada por la propia configuración del sector, poniendo de manifiesto la necesidad de una solución que pudiera solventar este reto de gestión interorganizacional. Así, la cooperación interorganizacional se ha convertido en un factor clave para mejorar la competitividad de las organizaciones, típicamente pymes, que componen el sector de la edificación. La información es la piedra angular de cualquier proceso de negocio. Durante la última década, una amplia gama de industrias han experimentado importantes mejoras de productividad con la aplicación eficiente de las TIC, asociadas, principalmente, a incrementos en la velocidad de proceso de información y una mayor coherencia en la generación de datos, accesibilidad e intercambio de información. La aplicación eficaz de las TIC en el sector de la edificación requiere una combinación de aspectos estratégicos y tácticos, puesto que no sólo se trata de utilizar soluciones puntuales importadas de otros sectores para su aplicación en diferentes áreas, sino que se buscaría que la información multi-agente estuviera integrada y sea coherente para los proyectos de edificación. El sector de la construcción ha experimentado un descenso significativo en los últimos años en España y en Europa como resultado de la crisis financiera que comenzó en 2007. Esta disminución está acompañada de una baja penetración de las TIC en la interorganizacionales orientadas a los procesos de negocio. El descenso del mercado ha provocado una desaceleración en el sector de la construcción, donde sólo las pymes flexibles han sido capaces de mantener el ritmo a pesar de la especialización y la innovación en los servicios adaptados a las nuevas demandas del mercado. La industria de la edificación está muy fragmentada en comparación con otras industrias manufactureras. El alto grado de esta fragmentación está íntimamente relacionado con un impacto significativo en la productividad y el rendimiento. Muchos estudios de investigación han desarrollado y propuesto una serie de modelos de procesos integrados. Por desgracia, en la actualidad todavía no se está en condiciones para la formalización de cómo debe ser la comunicación y el intercambio de información durante el proceso de construcción. El paso del proceso secuencial tradicional a los procesos de interdependencia recíproca sin lugar a duda son una gran demanda asociada a la comunicación y el flujo de información en un proyecto de edificación. Recientemente se está poniendo mucho énfasis en los servicios para el hogar como un primer paso hacia esta mejora en innovación ya que la industria de los servicios digitales interactivos tiene un alto potencial para generar innovación y la ventaja estratégica para las empresas existentes. La multiplicidad de servicios para el hogar digital (HD) y los proveedores de servicios demandan, cada vez más, la aparición de una plataforma capaz de coordinar a todos los agentes del sector con el usuario final. En consecuencia, las estructuras organizacionales tienden a descentralizarse en busca de esa coordinación y, como respuesta a esta demanda, se plantea, también en este ámbito, el concepto de cooperación interorganizacional. Por lo tanto, ambos procesos de negocio -el asociado a la construcción y el asociado a la provisión de servicios del hogar digital, también considerado como la propia gestión de ese hogar digital o edificio, inteligente o no- deben de ser vistos en su conjunto mediante una plataforma tecnológica que les dé soporte y que pueda garantizar la agregación e integración de los diversos procesos, relacionados con la construcción y gestión, que se suceden durante el ciclo de vida de un edificio. Sobre esta idea y atendiendo a la evolución permanente de los sistemas de información en un entorno de interrelación y cooperación daría lugar a una aplicación del concepto de sistema de información interorganizacional (SIIO). El SIIO proporciona a las organizaciones la capacidad para mejorar los vínculos entre los socios comerciales a lo largo de la cadena de suministro, por lo que su importancia ha sido reconocida por organizaciones de diversos sectores. Sin embargo, la adopción de un SIIO en diferentes ámbitos ha demostrado ser complicada y con una alta dependencia de las características particulares de cada sector, siendo, en este momento, una línea de investigación abierta. Para contribuir a esta línea de investigación, este trabajo pretende recoger, partiendo de una revisión de la literatura relacionada, un enfoque en un modelo de adopción de un SIIO para el objeto concreto de esta investigación. El diseño de un SIIO está basado principalmente, en la identificación de las necesidades de información de cada uno de sus agentes participantes, de ahí la importancia en concretar un modelo de SIIO en el ámbito de este trabajo. Esta tesis doctoral presenta el modelo de plataforma virtual de la asociación entre diferentes agentes del sector de la edificación, el marco de las relaciones, los flujos de información correspondientes a diferentes procesos y la metodología que subyace tras el propio modelo, todo ello, con el objeto de contribuir a un modelo unificado que dé soporte tanto a los procesos relacionados con la construcción como con la gestión de servicios en el hogar digital y permitiendo cubrir los requisitos importantes que caracterizan este tipo de proyectos: flexibilidad, escalabilidad y robustez. El SIIO se ha convertido en una fuente de innovación y una herramienta estratégica que permite a las pymes obtener ventajas competitivas. Debido a la complejidad inherente de la adopción de un SIIO, esta investigación extiende el modelo teórico de adopción de un SIIO de Kurnia y Johnston (2000) con un modelo empírico para la caracterización de un SIIO. El modelo resultante tiene como objetivo fomentar la innovación de servicios en el sector mediante la identificación de los factores que influyen en la adopción de un SIIO por las pymes en el sector de la edificación como fuente de ventaja competitiva y de colaboración. Por tanto, esta tesis doctoral, proyectada sobre una investigación empírica, proporciona un enfoque para caracterizar un modelo de SIIO que permita dar soporte a la gestión integrada de los procesos de construcción y gestión de servicios para el hogar digital. La validez del modelo de SIIO propuesto, como fuente y soporte de ventajas competitivas, está íntimamente relacionada con la necesidad de intercambio de información rápido y fiable que demandan los agentes del sector para mejorar la gestión de su interrelación y cooperación con el fin de abordar proyectos más complejos en el sector de la edificación, relacionados con la implantación del hogar digital, y contribuyendo, así a favorecer el desarrollo de la sociedad de la información en el segmento residencial. ABSTRACT The building industry is the largest industry in the world. Land purchase, building design, construction, furnishing, building equipment, operations maintenance and the disposition of real estate have an unquestionable prominence not only at economic but also at social level. In Spain, the building sector is one of the main drivers of economy and also a basic component of economic activity and its role in generating employment, supply of goods or incentive for growth is crucial in the evolution of the economy. Surprisingly, it is one of the sectors with less regulation and organization. Another consistent problem is that, in this sector, the majority of companies are small and medium (SMEs), and often behind large firms in terms of their adoption of innovative solutions. The complexity of managing all information related to this industry has lead to a waste of money and time. The information and knowledge gathered is frequently stored in multiple locations, involving the work of thousands of people, and is rarely transferred on to the next phase. This approach is inconsistent and makes that incorrect information is used for decisions. This situation needs a viable solution for interorganizational information management. So, interorganizational co-operation has become a key factor for organization competitiveness within the building sector. Information is the cornerstone of any business process. Therefore, information and communication technologies (ICT) offer a means to change the way business is conducted. During the last decade, significant productivity improvements were experienced by a wide range of industries with ICT implementation. ICT has provided great advantages in speed of operation, consistency of data generation, accessibility and exchange of information. The wasted money resulting from reentering information, errors and omissions caused through poor decisions and actions, and the delays caused while waiting for information, represent a significant percentage of the global benefits. The effective application of ICT in building construction sector requires a combination of strategic and tactical developments. The building sector has experienced a significant decline in recent years in Spain and in Europe as a result of the financial crisis that began in 2007. This drop goes hand in hand with a low penetration of ICT in inter-organizational-oriented business processes. The market decrease has caused a slowdown in the building sector, where only flexible SMEs have been able to keep the pace though specialization and innovation in services adapted to new market demands. The building industry is highly fragmented compared with other manufacturing industries. This fragmentation has a significant negative impact on productivity and performance. Many research studies have developed and proposed a number of integrated process models. Unfortunately, these studies do not suggest how communication and information exchange within the construction process can be achieved, without duplication or lost in quality. A change from the traditional sequential process to reciprocal interdependency processes would increase the demand on communication and information flow over the edification project. Focusing on home services, the digital interactive service industry has the potential to generate innovation and strategic advantage for existing business. Multiplicity of broadband home services (BHS) and suppliers suggest the need for a figure able to coordinate all the agents in sector with the final user. Consequently, organizational structures tend to be decentralized. Responding to this fact, the concept of interorganizational co-operation also is raising in the residential market. Therefore, both of these business processes, building and home service supply, must be complemented with a technological platform that supports these processes and guarantees the aggregation and integration of the several services over building lifecycle. In this context of a technological platform and the permanent evolution of information systems is where the relevance of the concept of inter-organizational information system (IOIS) emerges. IOIS improves linkages between trading partners along the supply chain. However, IOIS adoption has proved to be difficult and not fully accomplished yet. This research reviews the literature in order to focus a model of IOIS adoption. This PhD Thesis presents a model of virtual association, a framework of the relationships, an identification of the information requirements and the corresponding information flows, using the multi-agent system approach. IOIS has become a source of innovation and a strategic tool for SMEs to obtain competitive advantage. Because of the inherent complexity of IOIS adoption, this research extends Kurnia and Johnston’s (2000) theoretical model of IOIS adoption with an empirical model of IOIS characterization. The resultant model aims to foster further service innovation in the sector by identifying the factors influencing IOIS adoption by the SMEs in the building sector as a source of competitive and collaborative advantage. Therefore, this PhD Thesis characterizes an IOIS model to support integrated management of building processes and home services. IOIS validity, as source and holder of competitive advantages, is related to the need for reliable information interchanges to improve interrelationship management. The final goal is to favor tracking of more complex projects in building sector and to contribute to consolidation of the information society through the provision of broadband home services and home automation.

Avaliação da radioatividade natural em tintas de uso comercial no Brasil

A radioatividade natural presente em solos, rochas e materiais de construção, devida ao 40K e às séries radioativas do 232Th e 238U é a principal contribuição à exposição externa aos seres humanos. Neste trabalho, determinou-se as concentrações de atividade de 226Ra (da série do 238U), 232Th e 40K presentes em 50 amostras de tintas látex de cor branca comercializadas no Brasil, especificamente, 15 do tipo econômico, 15 do tipo standard, 20 do tipo premium e em uma amostra de dióxido de titânio. As amostras foram seladas e armazenadas por um período mínimo de 30 dias para se alcançar o equilíbrio radioativo secular nas séries do 238U e do 232Th e medidas pela técnica analítica de espectrometria gama de alta resolução. As concentrações de atividade foram calculadas utilizando-se as médias ponderadas pelas incertezas do 214Pb e 214Bi para o 226Ra e médias ponderadas pelas incertezas do 228Ac, 212Pb e 212Bi para o 232Th. A concentração de atividade do 40K foi determinada pela sua transição única de 1460,8 keV. Fatores de autoatenuação gama foram calculados e utilizados para correção da concentração de atividade das amostras com densidade maior que 1,0 g.cm-3. Os índices radiológicos equivalente em rádio (Raeq), índice de concentração de atividade (Iγ), índice de risco à exposição gama interna (Hin), o índice de risco à exposição gama externa (Hex) e a taxa de dose (D) e dose efetiva anual (Def) foram calculados a partir das concentrações de atividade do 226Ra, 232Th e 40K. As concentrações de atividade de 226Ra das tintas variaram entre valores abaixo da atividade mínima detectável e 38,7 Bq.kg-1, as de 232Th variaram entre valores abaixo da atividade mínima detectável e 101,2 Bq.kg-1 e as de 40K variaram entre valores abaixo da atividade mínima detectável e 256 Bq.kg-1. O Raeq variou entre 1,41 Bq.kg-1 e 203 Bq.kg-1, o Iγ variou entre 0,0047 e 0,720, o Hin variou entre 0,0076 e 0,653 e o Hex variou entre 0,0038 e 0,549. A taxa de dose variou de 0,170 nGy.h-1 a 21,3 nGy.h-1 e a dose efetiva anual variou entre 0,83 μSv.a-1 e 104,2 μSv.a-1. Estes resultados mostram que as concentrações de atividades das tintas utilizadas neste estudo estão abaixo dos limites recomendados por Hassan et al. para Raeq (370 Bq.kg-1), pela Comissão Européia para o Iγ (limite de 2 para materiais superficiais) e pela Organização para Cooperação Econômica e Desenvolvimento para Hin e para Hex (ambos com limite de 1), para todas as 50 amostras estudadas, mostrando assim a segurança destas tintas com relação a proteção radiológica.

Improvements in DFT Calculations of Spin–Spin Coupling Constants

Different types of spin–spin coupling constants (SSCCs) for several representative small molecules are evaluated and analyzed using a combination of 10 exchange functionals with 12 correlation functionals. For comparison, calculations performed using MCSCF, SOPPA, other common DFT methods, and also experimental data are considered. A detailed study of the percentage of Hartree–Fock exchange energy in SSCCs and in its four contributions is carried out. From the above analysis, a combined functional formed with local Slater (34%), Hartree–Fock exchange (66%), and P86 correlation functional (S66P86) is proposed in this paper. The accuracy of the values obtained with this hybrid functional (mean absolute deviation of 4.5 Hz) is similar to that of the SOPPA method (mean absolute deviation of 4.6 Hz).

Making Autonomies Matter: Sub-State Actor Accommodation in the Nordic Council and the Nordic Council of Ministers - An Analysis of the Institutional Framework for Accommodating the Faroe Islands, Greenland and Åland within ‘Norden’. EDAP Paper 03/2014

Sovereign powers are not absolute but exercised in varying areas and to varying degrees by sub-state, state and supra-state entities. The upward dispersion of power to international organisations carries implications for the sub-state level, while sub-state governance poses demands as to the conduct of governance at the international level. It is well recognised that sub-state entities, such as federal states and autonomies, may have the (restricted) capacity to enter into international relations. But what capacities do international organisations have to accommodate autonomies in their institutional frameworks? This paper shall present a case study of one such framework, namely Nordic co-operation and the accommodation of the Nordic autonomies, the Faroe Islands, Greenland and Åland, within its institutional framework. Within ‘Norden’, the position of autonomies has been scrutinised and adapted on several occasions, in the late 1960s, early 1980s and in the mid-2000s. The accommodation of the autonomies has been discussed in light of evident implications of statehood and international legal personality and the institutional arrangements eventually carved serve well to illustrate the challenges and opportunities international organisations face in the attempt to accommodate multi-level systems.

Eurasian integration. Russia's attempt at the economic unification of the post-Soviet area. OSW Study 44/2013

In 2009, Vladimir Putin, the then Russian prime minister, gave impetus to the establishment of closer relations within what was then a still narrow group of three countries: Russia, Kazakhstan and Belarus. Russia was determined in embarking on the implementation of the principles of the Customs Union among these three states and, since 2012, within the Common Economic Space as well. This process of integration is intended to bring about the introduction of ‘four freedoms’ in this area: the free movement of goods, services, capital and labour. From Moscow’s point of view, building up such integration structures is especially necessary in order to counteract the economic expansion of the European Union and China. It also feels it is important to take measures against the loosening of the bonds between the CIS countries and Russia. At the same time, close co-operation is expected to guarantee for Russia that the strong politico-economic influences in this area will be maintained. Despite the numerous limitations of the integration process, such as the small number of the participating states or limited progress in implementing the CES, this is still the most advanced integration programme in the region seen since the collapse of the USSR. Progress in putting the rules of the Customs Union into practice can be seen as a success for Moscow. In turn, the formation of the CES is still at an early stage, and it is difficult to determine at this point to what extent the three countries will harmonise their markets.

Rosja wobec Unii Europejskiej: kryzys „strategicznego partnerstwa.” Prace OSW 22/2006. = Russia vs. the European Union: a “strategic partnership” crisis. OSW Study 22/2006

Contrary to both parties' declarations on the development of their "strategic partnership", relations between Russia and the European Union have over recent years been in a state which could be called one of crisis. However, this does not mean that there have been no achievements in EU-Russian relations. The key problem is that Russia and the European Union have essentially different perceptions, aspirations and interests, which causes mistrust and disillusionment. This crisis is manifested in mutual criticism by the two sides, regularly recurring tensions and cooling of relations ("minicrises"), and especially by the "virtualisation of co-operation", i.e. concealing a lack of substantive content in many key areas under increasingly rich layers of dialogue and co-operation.

A captive island. Kaliningrad between Moscow and the EU. OSW Study 41/2012

The Kaliningrad region can be called a 'captive island', because of its specific geopolitical location - it is part of the Russian legal, political and economic space, yet it is geographically separated from the rest of the Russian Federation, and it is particularly open to co-operation with its neighbours in the European Union. Moscow is trying to compensate the region for its separation, offering it financial support and economic privileges.At the same time, it is sensitive to any potential challenges to Russia's territorial integrity - and the centre's desire for control over the region often limits the latter's potential for cooperation and internal development. This report presents the situation in the region, and is intended to help develop a model for its effective regional co-operation with its EU neighbours.

The Failure of Integration: The CIS and other international organisations in the post-Soviet era, 1991-2006. OSW Study 26/2007

Institutional integration processes in the post-Soviet area have ended in failure. It proved impossible to transform the Commonwealth of Independent States into an instrument of real co-operation, even though Russia, which was the most interested in integrating the post-Soviet space, made repeated efforts to this end. The CIS never managed to accomplish its declared objectives and, from this point of view, it does not exist as an integration organisation and de facto never did.

Germany's stance on the TTIP. Background, interests and concerns. OSW Studies 52, March 2015

Co-operation between the United States and Germany has for many years been a subject of disputes. In addition to the differences over the US engagement in the resolution of international conflicts, bilateral relations have been strained as a consequence of the so-called Snowden scandal and the unproved allegations that Chancellor Angela Merkel’s telephone was wiretapped. The Transatlantic Trade and Investment Partnership offers a chance for improving relations between Germany and the USA for the first time in many years. Companies from the two countries may benefit from the lifting of some barriers to transatlantic economic co-operation. Furthermore, the emergence of in fact an internal EU and US market, with reduced customs tariffs and harmonised legal and economic rules, will pressure the emerging economies to make their markets more open. The TTIP may create conditions for exporting US raw materials from unconventional sources to the European Union; and this will be a benefit of geopolitical significance for Germany. The German government is aware of the fact that diversification of supplies of fossil fuels will make Europe less dependent on pressure from Moscow.

The OSCE marks 40 years since the Helsinki Final Act: Its principles are more valid than ever. CEPS Essay No. 19, 24 July 2015

Forty years after world leaders from Vancouver to Vladivostok signed up to the ten principles of the Helsinki Final Act, in this CEPS Essay Erwan Fouéré considers the historic significance of the agreement that laid the foundations for today’s Organization for Security and Co-operation in Europe. The author concludes with a number of recommendations that recall the principles of the Helsinki Final Act of 1975 and argues that, if participating states are willing to uphold them, these principles have even greater relevance today for the resolution of Europe’s complex and protracted conflicts.

Attitudes of the autism community to early autism research

Investigation into the earliest signs of autism in infants has become a significant sub-field of autism research. This work invokes specific ethical concerns such as use of 'at-risk' language, communicating study findings to parents and the future perspective of enrolled infants when they reach adulthood. This study aimed to ground this research field in an understanding of the perspectives of members of the autism community. Following focus groups to identify topics, an online survey was distributed to autistic adults, parents of children with autism and practitioners in health and education settings across 11 European countries. Survey respondents (n = 2317) were positively disposed towards early autism research, and there was significant overlap in their priorities for the field and preferred language to describe infant research participants. However, there were also differences including overall less favourable endorsement of early autism research by autistic adults relative to other groups and a dislike of the phrase 'at-risk' to describe infant participants, in all groups except healthcare practitioners. The findings overall indicate that the autism community in Europe is supportive of early autism research. Researchers should endeavour to maintain this by continuing to take community perspectives into account.