Internally contracted multireference coupled-cluster methods

This thesis details the development of quantum chemical methods for the accurate theoretical description of molecular systems with a complicated electronic structure. In simple cases, a single Slater determinant, in which the electrons occupy a number of energetically lowest molecular orbitals, offers a qualitatively correct model. The widely used coupled-cluster method CCSD(T) efficiently includes electron correlation effects starting from this determinant and provides reaction energies in error by only a few kJ/mol. However, the method often fails when several electronic configurations are important, as, for instance, in the course of many chemical reactions or in transition metal compounds. Internally contracted multireference coupled-cluster methods (ic-MRCC methods) cure this deficiency by using a linear combination of determinants as a reference function. Despite their theoretical elegance, the ic-MRCC equations involve thousands of terms and are therefore derived by the computer. Calculations of energy surfaces of BeH2, HF, LiF, H2O, N2 and Be3 unveil the theory's high accuracy compared to other approaches and the quality of various hierarchies of approximations. New theoretical advances include size-extensive techniques for removing linear dependencies in the ic-MRCC equations and a multireference analog of CCSD(T). Applications of the latter method to O3, Ni2O2, benzynes, C6H7NO and Cr2 underscore its potential to become a new standard method in quantum chemistry.

Efficient parallel proximity queries and an application to highly complex motion planning problems with many narrow passages

In vielen Bereichen der industriellen Fertigung, wie zum Beispiel in der Automobilindustrie, wer- den digitale Versuchsmodelle (sog. digital mock-ups) eingesetzt, um die Entwicklung komplexer Maschinen m ̈oglichst gut durch Computersysteme unterstu ̈tzen zu k ̈onnen. Hierbei spielen Be- wegungsplanungsalgorithmen eine wichtige Rolle, um zu gew ̈ahrleisten, dass diese digitalen Pro- totypen auch kollisionsfrei zusammengesetzt werden k ̈onnen. In den letzten Jahrzehnten haben sich hier sampling-basierte Verfahren besonders bew ̈ahrt. Diese erzeugen eine große Anzahl von zuf ̈alligen Lagen fu ̈r das ein-/auszubauende Objekt und verwenden einen Kollisionserken- nungsmechanismus, um die einzelnen Lagen auf Gu ̈ltigkeit zu u ̈berpru ̈fen. Daher spielt die Kollisionserkennung eine wesentliche Rolle beim Design effizienter Bewegungsplanungsalgorith- men. Eine Schwierigkeit fu ̈r diese Klasse von Planern stellen sogenannte “narrow passages” dar, schmale Passagen also, die immer dort auftreten, wo die Bewegungsfreiheit der zu planenden Objekte stark eingeschr ̈ankt ist. An solchen Stellen kann es schwierig sein, eine ausreichende Anzahl von kollisionsfreien Samples zu finden. Es ist dann m ̈oglicherweise n ̈otig, ausgeklu ̈geltere Techniken einzusetzen, um eine gute Performance der Algorithmen zu erreichen.rnDie vorliegende Arbeit gliedert sich in zwei Teile: Im ersten Teil untersuchen wir parallele Kollisionserkennungsalgorithmen. Da wir auf eine Anwendung bei sampling-basierten Bewe- gungsplanern abzielen, w ̈ahlen wir hier eine Problemstellung, bei der wir stets die selben zwei Objekte, aber in einer großen Anzahl von unterschiedlichen Lagen auf Kollision testen. Wir im- plementieren und vergleichen verschiedene Verfahren, die auf Hu ̈llk ̈operhierarchien (BVHs) und hierarchische Grids als Beschleunigungsstrukturen zuru ̈ckgreifen. Alle beschriebenen Verfahren wurden auf mehreren CPU-Kernen parallelisiert. Daru ̈ber hinaus vergleichen wir verschiedene CUDA Kernels zur Durchfu ̈hrung BVH-basierter Kollisionstests auf der GPU. Neben einer un- terschiedlichen Verteilung der Arbeit auf die parallelen GPU Threads untersuchen wir hier die Auswirkung verschiedener Speicherzugriffsmuster auf die Performance der resultierenden Algo- rithmen. Weiter stellen wir eine Reihe von approximativen Kollisionstests vor, die auf den beschriebenen Verfahren basieren. Wenn eine geringere Genauigkeit der Tests tolerierbar ist, kann so eine weitere Verbesserung der Performance erzielt werden.rnIm zweiten Teil der Arbeit beschreiben wir einen von uns entworfenen parallelen, sampling- basierten Bewegungsplaner zur Behandlung hochkomplexer Probleme mit mehreren “narrow passages”. Das Verfahren arbeitet in zwei Phasen. Die grundlegende Idee ist hierbei, in der er- sten Planungsphase konzeptionell kleinere Fehler zuzulassen, um die Planungseffizienz zu erh ̈ohen und den resultierenden Pfad dann in einer zweiten Phase zu reparieren. Der hierzu in Phase I eingesetzte Planer basiert auf sogenannten Expansive Space Trees. Zus ̈atzlich haben wir den Planer mit einer Freidru ̈ckoperation ausgestattet, die es erlaubt, kleinere Kollisionen aufzul ̈osen und so die Effizienz in Bereichen mit eingeschr ̈ankter Bewegungsfreiheit zu erh ̈ohen. Optional erlaubt unsere Implementierung den Einsatz von approximativen Kollisionstests. Dies setzt die Genauigkeit der ersten Planungsphase weiter herab, fu ̈hrt aber auch zu einer weiteren Perfor- mancesteigerung. Die aus Phase I resultierenden Bewegungspfade sind dann unter Umst ̈anden nicht komplett kollisionsfrei. Um diese Pfade zu reparieren, haben wir einen neuartigen Pla- nungsalgorithmus entworfen, der lokal beschr ̈ankt auf eine kleine Umgebung um den bestehenden Pfad einen neuen, kollisionsfreien Bewegungspfad plant.rnWir haben den beschriebenen Algorithmus mit einer Klasse von neuen, schwierigen Metall- Puzzlen getestet, die zum Teil mehrere “narrow passages” aufweisen. Unseres Wissens nach ist eine Sammlung vergleichbar komplexer Benchmarks nicht ̈offentlich zug ̈anglich und wir fan- den auch keine Beschreibung von vergleichbar komplexen Benchmarks in der Motion-Planning Literatur.

Hunting for warped extra dimensions via loop-induced processes

This thesis is on loop-induced processes in theories with warped extra dimensions where the fermions and gauge bosons are allowed to propagate in the bulk, while the Higgs sector is localized on or near the infra-red brane. These so-called Randall-Sundrum (RS) models have the potential to simultaneously explain the hierarchy problem and address the question of what causes the large hierarchies in the fermion sector of the Standard Model (SM). The Kaluza-Klein (KK) excitations of the bulk fields can significantly affect the loop-level processes considered in this thesis and, hence, could indirectly indicate the existence of warped extra dimensions. The analytical part of this thesis deals with the detailed calculation of three loop-induced processes in the RS models in question: the Higgs production process via gluon fusion, the Higgs decay into two photons, and the flavor-changing neutral current b → sγ. A comprehensive, five-dimensional (5D) analysis will show that the amplitudes of the Higgs processes can be expressed in terms of integrals over 5D propagators with the Higgs-boson profile along the extra dimension, which can be used for arbitrary models with a compact extra dimension. To this end, both the boson and fermion propagators in a warped 5D background are derived. It will be shown that the seemingly contradictory results for the gluon fusion amplitude in the literature can be traced back to two distinguishable, not smoothly-connected incarnations of the RS model. The investigation of the b → sγ transition is performed in the KK decomposed theory. It will be argued that summing up the entire KK tower leads to a finite result, which can be well approximated by a closed, analytical expression.rnIn the phenomenological part of this thesis, the analytic results of all relevant Higgs couplings in the RS models in question are compared with current and in particular future sensitivities of the Large Hadron Collider (LHC) and the planned International Linear Collider. The latest LHC Higgs data is then used to exclude significant portions of the parameter space of each RS scenario. The analysis will demonstrate that especially the loop-induced Higgs couplings are sensitive to KK particles of the custodial RS model with masses in the multi tera-electronvolt range. Finally, the effect of the RS model on three flavor observables associated with the b → sγ transition are examined. In particular, we study the branching ratio of the inclusive decay B → X_s γ

A Divided City in a Common Market: EU Citizenship and Everyday Instrumentalities on the Polish-German Border

Based on an ethnographic case study in the border cities of Frankfurt (Oder), Germany and Słubice, Poland, this article explores the construction and maintenance of ethnic difference within the transnational economic and social spaces created by the European Union's common market. Through an examination of three domains of cross-border citizenship practice - shopping and consumption, housing and work - this article argues that even as the European Union deploys policies aimed at creating de-territorialised and supranational forms of identity and citizenship, economic asymmetries and hierarchies of value embedded within these policies grant rights differentially in ways that continue to be linked to ethnicity and nationality.

Statusinkonsistenz im Lebensverlauf

Sozialbiographische Überlegungen und die Lebensverlaufsperspektive tragen zu einem Fortschritt in der Inkonsistenzforschung bei. Wichtige theoretische und methodische Voraussetzungen sind dabei die Berücksichtigung der Dynamik von Statusinkonsistenz und die Kontrolle der Zeitabhängigkeit von Statuslagen. Dadurch wird es möglich, Entstehen, Verschwinden, Dauer und Folgen von Statusinkonsistenz detailliert zu untersuchen. Die empirischen Befunde des Artikels zeigen, daß die Verortung von Individuen in einer Statushierarchie im Lebenslauf zunehmend mit vergleichbaren Plazierungen in anderen Statusdimensionen übereinstimmt. Dies verstärkt sich in der Abfolge von Geburtskohorten; ferner finden sich eher Frauen als Männer in ungünstigen statusinkonsistenten Lagen. Schließlich hat Statusinkonsistenz deutliche Auswirkungen auf berufliche Mobilität von Männern. Eine ungünstige Statuslage 'erzwingt' Mobilität, wenn, gemessen an der Bildung, unerwartete Statusverluste ausgeglichen werden sollen. Männer mit unerwarteten Statusgewinnen versuchen dagegen, ihre vorteilhafte Statuslage abzusichern, und sind eher immobil.

Hybrid bodies in cyborg sports? The case of Oscar Pistorius

The capabilities of postmodern biotechnology inevitably lead to questioning if it is morally acceptable to use all possibilities offered by technology. In sport, this very complex issue is dealt with by drawing clear boundaries between naturalness and artificiality. Currently, new biotechnology is constantly being produced and with this, boundaries between naturalness and artificiality, between normal and abnormal, human and hybrid are constantly shifting . “Human enhancement” is a fascinating prism that reflects contemporary questions of participation, justice, equality and the autonomy of the subject in all social fields. The area of elite sports is particularly affected by “human enhancement”, according to the principle of exceeding what has come before, of aiming higher, faster and further. This paper analyses the postulated “naturalness” in the regulative and normalising function in the area of elite sports, in connection with Foucault’s theory of governmentality. The example of the South African sprinter Oscar Pistorius appears to be particularly suited to illustrate current definition difficulties in the area of disabled and non-disabled people in differentiated competitive sports. His is a vivid example of a multifaceted body-sociological analysis of current sport culture and the construction of reality or naturalness in the framework of the discourse of drafting and negotiating the accreditation for sprint competitions of non-disabled athletes, most recently in the London Olympics 2012. Using the case study of Oscar Pistorius, the negotiating processes in relation to the argumentation logic, dynamics and resistance in shifting distinctions are presented in detail using the fundamental documents of the IOC, IPC, CAS and IAAF. Represented through the inclusion and exclusion processes are hierarchies of the body that are (re)consolidated and transformed. The central question emerges as to how the worth of equal opportunity and fairness in regard to “naturalness” can be reconsolidated or transformed.

The diffusion of /l/ -vocalization in Swiss German

Several western Swiss German dialects roughly grouped around the nation's capital Bern show /l/ > [u] vocalization in various contexts. The spatial boundaries of /l/-vocalization in Swiss German are suspected to have been expanding since being described in the Linguistic Atlas of German-Speaking Switzerland in the middle of the 20th century. The present study assesses the overall expansion of /l/-vocalization by means of a rapid anonymous survey in 20 urban regional centers situated just beyond the traditional boundaries of /l/-vocalization highlighted by the Atlas. Results show that the expansion of /l/-vocalization mainly progresses in southeasterly, southerly, and westerly directions, but with much less success to the north and northwest, where the equally influential dialectal areas of Basel and Zürich seem to exert opposing influences. Further analysis of the data indicates that somewhat differing constraint hierarchies are at work in the different places to which vocalization has diffused.

Current State of Reporting Pain Outcomes in Cochrane Reviews of Chronic Musculoskeletal Pain Conditions and Considerations for an OMERACT Research Agenda.

OBJECTIVE To assess the current state of reporting of pain outcomes in Cochrane reviews on chronic musculoskeletal painful conditions and to elicit opinions of patients, healthcare practitioners, and methodologists on presenting pain outcomes to patients, clinicians, and policymakers. METHODS We identified all reviews in the Cochrane Library of chronic musculoskeletal pain conditions from Cochrane review groups (Back, Musculoskeletal, and Pain, Palliative, and Supportive Care) that contained a summary of findings (SoF) table. We extracted data on reported pain domains and instruments and conducted a survey and interviews on considerations for SoF tables (e.g., pain domains, presentation of results). RESULTS Fifty-seven SoF tables in 133 Cochrane reviews were eligible. SoF tables reported pain in 56/57, with all presenting results for pain intensity (20 different outcome instruments), pain interference in 8 SoF tables (5 different outcome instruments), and pain frequency in 1 multiple domain instrument. Other domains like pain quality or pain affect were not reported. From the survey and interviews [response rate 80% (36/45)], we derived 4 themes for a future research agenda: pain domains, considerations for assessing truth, discrimination, and feasibility; clinically important thresholds for responder analyses and presenting results; and establishing hierarchies of outcome instruments. CONCLUSION There is a lack of standardization in the domains of pain selected and the manner that pain outcomes are reported in SoF tables, hampering efforts to synthesize evidence. Future research should focus on the themes identified, building partnerships to achieve consensus and develop guidance on best practices for reporting pain outcomes.

Inversion, Obviation, and Animacy in Native Languages of the Americas: Elements for a Cross-linguistic Survey

Native languages of the Americas whose predicate and clause structure reflect nominal hierarchies show an interesting range of structural diversity not only with respect to morphological makeup of their predicates and arguments but also with respect to the factors governing obviation status. The present article maps part of such diversity. The sample surveyed here includes languages with some sort of nonlocal (third person acting on third person) direction-marking system.

Species interactions and random dispersal rather than habitat filtering drive community assembly during early plant succession

Theory on plant succession predicts a temporal increase in the complexity of spatial community structure and of competitive interactions: initially random occurrences of early colonising species shift towards spatially and competitively structured plant associations in later successional stages. Here we use long-term data on early plant succession in a German post mining area to disentangle the importance of random colonisation, habitat filtering, and competition on the temporal and spatial development of plant community structure. We used species co-occurrence analysis and a recently developed method for assessing competitive strength and hierarchies (transitive versus intransitive competitive orders) in multispecies communities. We found that species turnover decreased through time within interaction neighbourhoods, but increased through time outside interaction neighbourhoods. Successional change did not lead to modular community structure. After accounting for species richness effects, the strength of competitive interactions and the proportion of transitive competitive hierarchies increased through time. Although effects of habitat filtering were weak, random colonization and subsequent competitive interactions had strong effects on community structure. Because competitive strength and transitivity were poorly correlated with soil characteristics, there was little evidence for context dependent competitive strength associated with intransitive competitive hierarchies.

A Mathematical Model for Simplifying Representations of Objects in a Geographic Information System

The study of operations on representations of objects is well documented in the realm of spatial engineering. However, the mathematical structure and formal proof of these operational phenomena are not thoroughly explored. Other works have often focused on query-based models that seek to order classes and instances of objects in the form of semantic hierarchies or graphs. In some models, nodes of graphs represent objects and are connected by edges that represent different types of coarsening operators. This work, however, studies how the coarsening operator "simplification" can manipulate partitions of finite sets, independent from objects and their attributes. Partitions that are "simplified first have a collection of elements filtered (removed), and then the remaining partition is amalgamated (some sub-collections are unified). Simplification has many interesting mathematical properties. A finite composition of simplifications can also be accomplished with some single simplification. Also, if one partition is a simplification of the other, the simplified partition is defined to be less than the other partition according to the simp relation. This relation is shown to be a partial-order relation based on simplification. Collections of partitions can not only be proven to have a partial- order structure, but also have a lattice structure and are complete. In regard to a geographic information system (GIs), partitions related to subsets of attribute domains for objects are called views. Objects belong to different views based whether or not their attribute values lie in the underlying view domain. Given a particular view, objects with their attribute n-tuple codings contained in the view are part of the actualization set on views, and objects are labeled according to the particular subset of the view in which their coding lies. Though the scope of the work does not mainly focus on queries related directly to geographic objects, it provides verification for the existence of particular views in a system with this underlying structure. Given a finite attribute domain, one can say with mathematical certainty that different views of objects are partially ordered by simplification, and every collection of views has a greatest lower bound and least upper bound, which provides the validity for exploring queries in this regard.

Molecular and genetic analysis of Myxococcus xanthus early *development

To identify more mutations that can affect the early development of Myxococcus xanthus, the synthetic transposon TnT41 was designed and constructed. By virtue of its special features, it can greatly facilitate the processes of mutation screening/selection, mapping, cloning and DNA sequencing. In addition, it allows for the systematic discovery of genes in regulatory hierarchies using their target promoters. In this study, the minimal regulatory region of the early developmentally regulated gene 4521 was used as a reporter in the TnT41 mutagenesis. Both positive (P) mutations and negative (N) mutations were isolated based on their effects on 4521 expression.^ Four of these mutations, i.e. N1, N2, P52 and P54 were analyzed in detail. Mutations N1 and N2 are insertion mutations in a gene designated sasB. The sasB gene is also identified in this study by genetic and molecular analysis of five UV-generated 4521 suppressor mutations. The sasB gene encodes a protein without meaningful homology in the databases. The sasB gene negatively regulates 4521 expression possibly through the SasS-SasR two component system. A wild-type sasB gene is required for normal M. xanthus fruiting body formation and sporulation.^ Cloning and sequencing analysis of the P52 mutation led to the identification of an operon that encodes the M. xanthus high-affinity branched-chain amino acid transporter system. This liv operon consists of five genes designated livK, livH, livM, livC, and livF, respectively. The Liv proteins are highly similar to their counterparts from other bacteria in both amino acid sequences, functional motifs and predicted secondary structures. This system is required for development since liv null mutations cause abnormality in fruiting body formation and a 100-fold decrease in sporulation efficiency.^ Mutation P54 is a TnT41 insertion in the sscM gene of the ssc chemotaxis system, which has been independently identified by Dr. Shi's lab. The sscM gene encodes a MCP (methyl-accepting chemotaxis protein) homologue. The SscM protein is predicted to contain two transmembrane domains, a signaling domain and at least one putative methylation site. Null mutations of this gene abolish the aggregation of starving cells at a very early stage, though the sporulation levels of the mutant can reach 10% that of wild-type cells. ^

Diferenciación social campesina y señorío episcopal. Zamora, siglos XI-XIII

El presente trabajo indaga acerca de los procesos de diferenciación social campesina temprana en la Zamora medieval. Dicho proceso adquiere características particulares de acuerdo al marco señorial en que se inserten las comunidades. La documentación zamorana ha permitido agrupar los casos empíricos en dos tipos ideales, aquellos que presentan desarrollo de caballería y los que maduran al interior de cotos de abadengo. En cuanto al primer tipo, comprobamos que la caballería que surge de las propias clases campesinas tiende a transformarse en un sector privilegiado en la comunidad. Tal proceso de diferenciación se presenta con importantes disparidades evolutivas en las distintas comunidades. Las comunidades de este tipo que ingresan a la órbita episcopal evidencian conflictos violentos relacionados con la imposición de nuevos derechos señoriales y nuevas pautas de reproducción señorial. En cambio, en las aldeas desarrolladas desde su inicio al interior de cotos monásticos la diferenciación por el ejercicio de la función militar se encuentra negada. La única posibilidad estructural de diferenciación se relaciona con el ejercicio de funciones en representación del señor. El surgimiento de tales sectores evoluciona, entonces, de manera coherente con la construcción del poder señorial a escala local. En las comunidades con presencia de caballería será necesario desmontar las jerarquías preexistentes, proceso que determina que únicamente bien entrado el siglo XIII puedan comenzar a esbozarse nuevas elites locales y condiciones de poblamiento afines a la reproducción del señorío eclesiástico.

El nacionalismo frente a la cuestión social en Argentina (1930-1943) : Discursos, Representaciones y prácticas de las derechas sobre el mundo del trabajo

Nuestra investigación se centró fundamentalmente en las distintas formas en que las derechas respondieron a los conflictos suscitados en el mundo del trabajo durante el período de entreguerras. En primer lugar, advertimos que la cuestión social fue adquiriendo un rol protagónico en la agenda nacionalista tal como puede verse, por ejemplo, a través del análisis de los periódicos. En efecto, los diarios más importantes adscriptos al nacionalismo desarrollaron un discurso radical respecto a los problemas sociales e incluyeron secciones específicas para tratar estas cuestiones y expresar una posición al respecto. Las respuestas del nacionalismo argentino frente a la cuestión obrera han sido múltiples y han abarcado distintas esferas de la vida social. Lejos de esperar que la solución a los problemas sociales proviniera exclusivamente de las medidas restrictivas y represivas hacia el movimiento obrero, los nacionalistas elaboraron programas sociales, políticos, económicos y culturales que formaron parte de su proyecto de nación autoritaria y jerárquica. Los proyectos sociales y las propuestas de organización sindical fueron en gran parte inspirados por los fascismos europeos los cuales incluyeron programas de contención social dentro de un orden político totalitario. En este sentido los nacionalistas argentinos intentaron mediante sus propuestas imponer un orden que contemplara las necesidades básicas de los sectores populares y que preservara las jerarquías sociales limitando la participación política o sindical de los trabajadores y eliminando definitivamente alas fuerzas de la izquierda revolucionaria. Las organizaciones obreras nacionalistas incluyeron todo tipo de trabajadores en sus filas y procuraron captar tanto a los afiliados de los sindicatos autónomos como a los trabajadores socialistas. Algunas de estas organizaciones fueron efímeras mientras que otras tuvieron más éxito y lograron atraer adherentes. Las mismas conformaron la corriente que hemos denominado nacionalismo sindicalista, la cual desarrolló su propia doctrina social fuertemente influenciada por las encíclicas papales. Las manifestaciones nacionalistas en el espacio público porteño han sido también analizadas in extenso. Existieron distintos tipos de manifestaciones para movilizar a los seguidores del nacionalismo y para captar nuevos adherentes, especialmente aquellos provenientes de los sectores populares. Las manifestaciones se convirtieron en el escenario de las disputas ideológicas mantenidas tanto contra la política liberal como contra la revolucionaria. La "revolución nacionalista", según la formulaban sus partidarios, implicaba trascender los aspectos políticos y económicos incorporando transformaciones en otras áreas de la vida social: las costumbres, las formas de vida, los gustos culturales, los valores. Los nacionalistas advirtieron que para lograr este tipo de "revolución" debían hacer usa de los medios de comunicación masivos y diseñar proyectos para regular las industrias culturales. El objetivo de representar a los sectores populares fracasó rotundamente. El discurso nacionalista que condenaba la diversidad étnico-religiosa, que amenazaba con eliminar las distintas voces políticas existentes, y que expresaba un odio visceral a sus enemigos (ya fueran judíos, anarquistas, comunistas, o liberales) fue extremadamente desafortunado para quienes procuraron ensanchar las bases de un movimiento antidemocrático originalmente elitista que, a la luz del contexto internacional y de las condiciones locales, devino en populista