Ab-initio determination of x-ray absorption near edge structure (xanes) spectra in an ultrasoft and norm conserving pseudopotentials scheme

X-ray absorption spectroscopy (XAS) is a powerful means of investigation of structural and electronic properties in condensed -matter physics. Analysis of the near edge part of the XAS spectrum, the so – called X-ray Absorption Near Edge Structure (XANES), can typically provide the following information on the photoexcited atom: - Oxidation state and coordination environment. - Speciation of transition metal compounds. - Conduction band DOS projected on the excited atomic species (PDOS). Analysis of XANES spectra is greatly aided by simulations; in the most common scheme the multiple scattering framework is used with the muffin tin approximation for the scattering potential and the spectral simulation is based on a hypothetical, reference structure. This approach has the advantage of requiring relatively little computing power but in many cases the assumed structure is quite different from the actual system measured and the muffin tin approximation is not adequate for low symmetry structures or highly directional bonds. It is therefore very interesting and justified to develop alternative methods. In one approach, the spectral simulation is based on atomic coordinates obtained from a DFT (Density Functional Theory) optimized structure. In another approach, which is the object of this thesis, the XANES spectrum is calculated directly based on an ab – initio DFT calculation of the atomic and electronic structure. This method takes full advantage of the real many-electron final wavefunction that can be computed with DFT algorithms that include a core-hole in the absorbing atom to compute the final cross section. To calculate the many-electron final wavefunction the Projector Augmented Wave method (PAW) is used. In this scheme, the absorption cross section is written in function of several contributions as the many-electrons function of the finale state; it is calculated starting from pseudo-wavefunction and performing a reconstruction of the real-wavefunction by using a transform operator which contains some parameters, called partial waves and projector waves. The aim of my thesis is to apply and test the PAW methodology to the calculation of the XANES cross section. I have focused on iron and silicon structures and on some biological molecules target (myoglobin and cytochrome c). Finally other inorganic and biological systems could be taken into account for future applications of this methodology, which could become an important improvement with respect to the multiscattering approach.

An Input-Process-Output Approach to Interorganizational Teams: The Influence of Work Group Diversity, Trust and Shared Leadership on Communication Network and Team Outputs.

The market’s challenges bring firms to collaborate with other organizations in order to create Joint Ventures, Alliances and Consortia that are defined as “Interorganizational Networks” (IONs) (Provan, Fish and Sydow; 2007). Some of these IONs are managed through a shared partecipant governance (Provan and Kenis, 2008): a team composed by entrepreneurs and/or directors of each firm of an ION. The research is focused on these kind of management teams and it is based on an input-process-output model: some input variables (work group’s diversity, intra-team's friendship network density) have a direct influence on the process (team identification, shared leadership, interorganizational trust, team trust and intra-team's communication network density), which influence some team outputs, individual innovation behaviors and team effectiveness (team performance, work group satisfaction and ION affective commitment). Data was collected on a sample of 101 entrepreneurs grouped in 28 ION’s government teams and the research hypotheses are tested trough the path analysis and the multilevel models. As expected trust in team and shared leadership are positively and directly related to team effectiveness while team identification and interorganizational trust are indirectly related to the team outputs. The friendship network density among the team’s members has got positive effects on the trust in team and on the communication network density, and also, through the communication network density it improves the level of the teammates ION affective commitment. The shared leadership and its effects on the team effectiveness are fostered from higher level of team identification and weakened from higher level of work group diversity, specifically gender diversity. Finally, the communication network density and shared leadership at the individual level are related to the frequency of individual innovative behaviors. The dissertation’s results give a wider and more precise indication about the management of interfirm network through “shared” form of governance.

Use of shared memory in the context of embedded multi-core processors: exploration of the technology and its limits

Modern embedded systems embrace many-core shared-memory designs. Due to constrained power and area budgets, most of them feature software-managed scratchpad memories instead of data caches to increase the data locality. It is therefore programmers’ responsibility to explicitly manage the memory transfers, and this make programming these platform cumbersome. Moreover, complex modern applications must be adequately parallelized before they can the parallel potential of the platform into actual performance. To support this, programming languages were proposed, which work at a high level of abstraction, and rely on a runtime whose cost hinders performance, especially in embedded systems, where resources and power budget are constrained. This dissertation explores the applicability of the shared-memory paradigm on modern many-core systems, focusing on the ease-of-programming. It focuses on OpenMP, the de-facto standard for shared memory programming. In a first part, the cost of algorithms for synchronization and data partitioning are analyzed, and they are adapted to modern embedded many-cores. Then, the original design of an OpenMP runtime library is presented, which supports complex forms of parallelism such as multi-level and irregular parallelism. In the second part of the thesis, the focus is on heterogeneous systems, where hardware accelerators are coupled to (many-)cores to implement key functional kernels with orders-of-magnitude of speedup and energy efficiency compared to the “pure software” version. However, three main issues rise, namely i) platform design complexity, ii) architectural scalability and iii) programmability. To tackle them, a template for a generic hardware processing unit (HWPU) is proposed, which share the memory banks with cores, and the template for a scalable architecture is shown, which integrates them through the shared-memory system. Then, a full software stack and toolchain are developed to support platform design and to let programmers exploiting the accelerators of the platform. The OpenMP frontend is extended to interact with it.

Pre-edge analysis of X-rays absorption spectra in TiO2 modified films

The thesis is mainly focused on the pre-edge analysis of XAS spectra of Ti HCF sample hexacyanocobaltate and hexacyanoferrate samples doped on a Indium Tin Oxide (ITO) thin film. The work is aimed at the determination of Ti oxidation state, as well as indication of various coordination number in the studied samples. The experiment have been conducted using XAFS (X-ray absorption fine structure)beamline at Elettra synchrotron, Trieste (Italy) under supervision of Professor Marco Giorgetti, Department of Industrial Chemistry, University of Bologna. The Master thesis accreditation to fullfill the ASC Master of Advanced Spectroscopy in Chemistry Degree requirement.

OpenMP task scheduling strategies to mitigate hardware variability in tightly-coupled shared memory clusters

In questa tesi sono stati apportati due importanti contributi nel campo degli acceleratori embedded many-core. Abbiamo implementato un runtime OpenMP ottimizzato per la gestione del tasking model per sistemi a processori strettamente accoppiati in cluster e poi interconnessi attraverso una network on chip. Ci siamo focalizzati sulla loro scalabilità e sul supporto di task di granularità fine, come è tipico nelle applicazioni embedded. Il secondo contributo di questa tesi è stata proporre una estensione del runtime di OpenMP che cerca di prevedere la manifestazione di errori dati da fenomeni di variability tramite una schedulazione efficiente del carico di lavoro.

Valutazione del comportamento di materiali compositi sottoposti ad impatti "near-edge"

I materiali compositi sono largamente utilizzati nel moderno campo ingegneristico e garantiscono una notevole riduzione di peso rispetto ai materiali classici, a parità di caratteristiche meccaniche. Le conoscenze su di essi tuttavia presentano ancora delle lacune: in particolare un aspetto critico di tali materiali è rappresentato dal loro comportamento successivo ad un impatto. Obiettivo della presente tesi è indagare tale problematica mediante la realizzazione di una campagna sperimentale innovativa. Verrà presentata una introduzione generale sui materiali compositi e sulla problematica dei danni da impatto e verrà descritta l'attrezzatura utilizzata per la realizzazione degli impatti, analizzando le problematiche riscontrate e le soluzioni trovate. Dopo un accenno ai Controlli Non Distruttivi effettuabili sui materiali compositi, verrà mostrata l'attrezzatura per la realizzazione di prove a compressione, analizzando le problematiche riscontrate e le soluzioni trovate. Saranno elencati i dati acquisiti durante le prove di impatto e di compressione e, infine, saranno illustrate le conclusioni del lavoro e i possibili sviluppi futuri.

Edge states and zero modes in quadratic fermionic models on a 1-D lattice

In una formulazione rigorosa della teoria quantistica, la definizione della varietà Riemanniana spaziale su cui il sistema è vincolato gioca un ruolo fondamentale. La presenza di un bordo sottolinea l'aspetto quantistico del sistema: l'imposizione di condizioni al contorno determina la discretizzazione degli autovalori del Laplaciano, come accade con condizioni note quali quelle periodiche, di Neumann o di Dirichlet. Tuttavia, non sono le uniche possibili. Qualsiasi condizione al bordo che garantisca l'autoaggiunzione dell' operatore Hamiltoniano è ammissibile. Tutte le possibili boundary conditions possono essere catalogate a partire dalla richiesta di conservazione del flusso al bordo della varietà. Alcune possibili condizioni al contorno, permettono l'esistenza di stati legati al bordo, cioè autostati dell' Hamiltoniana con autovalori negativi, detti edge states. Lo scopo di questa tesi è quello di investigare gli effetti di bordo in sistemi unidimensionali implementati su un reticolo discreto, nella prospettiva di capire come simulare proprietà di edge in un reticolo ottico. Il primo caso considerato è un sistema di elettroni liberi. La presenza di edge states è completamente determinata dai parametri di bordo del Laplaciano discreto. Al massimo due edge states emergono, e possono essere legati all' estremità destra o sinistra della catena a seconda delle condizioni al contorno. Anche il modo in cui decadono dal bordo al bulk e completamente determinato dalla scelta delle condizioni. Ammettendo un' interazione quadratica tra siti primi vicini, un secondo tipo di stati emerge in relazione sia alle condizioni al contorno che ai parametri del bulk. Questi stati sono chiamati zero modes, in quanto esiste la possibilità che siano degeneri con lo stato fondamentale. Per implementare le più generali condizioni al contorno, specialmente nel caso interagente, è necessario utilizzare un metodo generale per la diagonalizzazione, che estende la tecnica di Lieb-Shultz-Mattis per Hamiltoniane quadratiche a matrici complesse.

Valutazione numerica del comportamento di materiali compositi sottoposti ad impatti "near edge"

Simulazione numerica con software Abaqus di impatti a bassa energia su laminati di fibra di carbonio con matrice epossidica per la previsione della formazione di delaminazioni interne. Confronto tra impatti centrali al provino e in prossimità del bordo.

Sharing decisions in breast cancer care: Development of the Decision Analysis System for Oncology (DAS-O) to identify shared decision making during treatment consultations

Shared Decision Making (SDM) is widely accepted as the preferred method for reaching treatment decisions in the oncology setting including those about clinical trial participation: however, there is some disagreement between researchers over the components of SDM. Specific standardized coding systems are needed to help overcome this difficulty.

A shared 336 kb haplotype associated with the belt pattern in three divergent cattle breeds

We recently mapped the belt mutation in Brown Swiss cattle to a 922 kb interval on BTA3. In this study, we analysed two additional cattle breeds with the belted phenotype: Galloway and Dutch Belted (Lakenvelder). By genotyping microsatellites in solid-coloured and belted Galloways, we confirmed that the belt mutation in Galloways is strongly associated with the same chromosomal locus as in Brown Swiss cattle. Subsequently, we analysed 36 SNPs in the belt interval in three breeds. We identified a single belt-associated haplotype for each of the analysed breeds. The three breed-specific belt haplotypes share alleles in four blocks. Three of these blocks comprise only one single or two consecutive markers, while the largest shared haplotype block encompasses nine consecutive SNPs in a 336 kb interval. The large shared haplotype across divergent breeds suggests a common mutation for the belt phenotype in all three breeds. We identified a potential candidate gene within this interval coding for the developmental transcription factor HES6. We re-sequenced the complete HES6 coding sequence in belted and solid-coloured cattle but did not find belt-associated polymorphisms. In conclusion, our data provide strong evidence in favour of a common founder for the belt phenotype in different cattle breeds and have resulted in an improved fine-mapping of the causative mutation.