Title: Application of Calculus of Variations Author: Anton'ın Bohata Department: Department of Mathematics Education Supervisor: doc. RNDr. Jana Star'a, CSc., Department of Mathematical Analysis Abstract: The thesis deals with the calculus of variation and its applica- tions. We recall the basic concepts from functional analysis that are needed to formulation of variational problems. Further, the simplest variational prob- lem is discussed. In particular, we present well-known Euler's equation which is a necessary condition of a local extremum of the given functional. The re- sults are then applied to solve various examples from geometry, physics, and economy. Some of these examples can be used to teach at secondary school. Keywords: Euler's equation, functionals, local extrema, calculus of variation

Banachverbände spielen sowohl in der Theorie als auch in der Anwendung von geordneten normierten Räume eine bedeutende Rolle. Einerseits erweisen sich viele in der Praxis relevanten Räume als Banachverbände, andererseits ermöglichen die Vektorverbandsstruktur und die enge Beziehung zwischen Ordnung und Norm ein tiefes Verständnis solcher normierter Räume. An dieser Stelle setzen folgende Überlegungen an: - Die genaue Untersuchung einiger Resultate der reichhaltigen Banachverbandstheorie ließ (zu Recht) vermuten, dass in manchen Fällen die Verbandsnormeigenschaft keine notwendige Voraussetzung ist. In der Literatur gibt es bereits einige interessante Untersuchungen allgemeiner geordneter normierter Räume mit qualifizierten positiven Kegeln und in dem Zusammenhang eine Reihe wertvoller Dualitätsaussagen. An dieser Stelle sind die Eigenschaften der Normalität, der Nichtabgeflachtheit und der Regularität eines Kegels erwähnt, welche selbst im Falle eines mit einer Norm versehenen Vektorverbandes eine schwächere Relation zwischen Ordnung und Norm ergeben als die Verbandsnormeigenschaft. - In einer neueren Arbeit wurde der aus der Theorie der Vektorverbände gut bekannte Begriff der Disjunktheit bereits auf beliebige geordnete Räume verallgemeinert, wobei viele Eigenschaften disjunkter Vektoren, des disjunkten Komplements einer Menge usw., welche aus der Verbandstheorie bekannt sind, erhalten bleiben. Auf entsprechende Weise, d.h. durch das Ersetzen exakter Infima und Suprema durch Mengen unterer bzw. oberer Schranken, können der Modul eines Vektors sowie der Begriff der Solidität einer Menge für geordnete (normierte) Räume eingeführt werden. An solchen Überlegungen knüpft die vorliegende Arbeit an. Im Kapitel m-Normen ======== werden verallgemeinerte Formen der M-Norm Eigenschaft eingeführt und untersucht. AM-Räume und (approximative) Ordnungseinheit-Räume sind Beispiele für geordnete normierte Räume mit m-Norm. Die Schwerpunkte dieses Kapitels sind zum Einen Kegel- und Normeigenschaften dieser Räume und deren Charakterisierung mit Hilfe solcher Eigenschaften und zum Anderen Dualitätsaussagen, wie sie zum Teil bereits aus der Theorie der AM- und AL-Räume bekannt sind. Minimal totale Mengen ===================== Ziel dieses Kapitels ist es, den oben erwähnten verallgemeinerten Disjunktheitsbegiff für geordnete normierte Räume zu untersuchen. Eine zentrale Rolle spielen dabei totale Mengen im Dualraum und insbesondere minimal totale Mengen sowie deren Zusammenhang mit der Disjunktheit von Elementen des Ausgangsraumes. Normierte pre-Riesz Räume ========================= Wie bereits bekannt, lässt sich jeder pre-Riesz Raum ordnungsdicht in einen (bis auf Isomorphie) eindeutigen minimalen Vektorverband einbetten, die so genannte Riesz Vervollständigung. Ist der pre-Riesz Raum normiert und sein positiver Kegel abgeschlossen, dann kann eine Verbandsnorm auf der Riesz Vervollständigung eingeführt werden, welche sich in vielen Fällen als äquivalent zur Ausgangsnorm auf dem pre-Riesz Raum erweist. Es ist allgemein bekannt, dass sich dann auch stetige lineare Funktionale fortsetzen lassen. In diesem Kapitel wird nun untersucht, inwiefern sich Ordnungsrelationen auf einer Menge stetiger linearer Funktionale beim Übergang zur Menge der Fortsetzungen erhalten lassen. Die gewonnenen Erkenntnisse kommen anschließend bei Untersuchungen zur schwachen bzw. schwach*-Topologie auf geordneten normierten Räumen zur Anwendung. Hierbei werden zwei Fragestellungen behandelt. Zum Einen gilt das Augenmerk disjunkten Folgen in geordneten normierten Räumen. Als Beispiel seien ordnungsbeschränkte disjunkte Folgen in geordneten normierten Räumen mit halbmonotoner mNorm genannt, welche stets schwach gegen Null konvergieren. Zum Anderen werden monoton fallende Folgen und Netze bzw. disjunkte Folgen von stetigen linearen Funktionalen auf einem geordneten normierten Raum betrachtet. / Banach lattices play an important role in the theory of ordered normed spaces. One reason is, that many ordered normed vector spaces, that are important in practice, turn out to be Banach lattices, on the other hand, the lattice structure and strong relations between order and norm allow a deep understanding of such ordered normed spaces. At this point the following is to be considered. - The analysis of some results in the rich Banach lattice theory leads to the conjecture, that sometimes the lattice norm property is no necessary supposition. General ordered normed spaces with a convenient positive cone were already examined, where some valuable duality properties could be achieved. We point out the properties of normality, non-flatness and regularity of a cone, which are a weaker relation between order and norm than the lattice norm property in normed vector lattices. - The notion of disjointness in vector lattices has already been generalized to arbitrary ordered vector spaces. Many properties of disjoint elements, the disjoint complement of a set etc., well known from the vector lattice theory, are preserved. The modulus of a vector as well as the concept of the solidness of a set can be introduced in a similar way, namely by replacing suprema and infima by sets of upper and lower bounds, respectively. We take such ideas up in the present thesis. A generalized version of the M-norm property is introduced and examined in section m-norms. ======= AM-spaces and approximate order unit spaces are examples of ordered normed spaces with m-norm. The main points of this section are the special properties of the positive cone and the norm of such spaces and the duality properties of spaces with m-norm. Minimal total sets ================== In this section we examine the mentioned generalized disjointness in ordered normed spaces. Total sets as well as minimal total sets and their relation to disjoint elements play an inportant at this. Normed pre-Riesz spaces ======================= As already known, every pre-Riesz space can be order densely embedded into an (up to isomorphism) unique vector lattice, the so called Riesz completion. If, in addition, the pre-Riesz space is normed and its positive cone is closed, then a lattice norm can be introduced on the Riesz completion, that turns out to be equivalent to the primary norm on the pre-Riesz space in many cases. Positive linear continuous functionals on the pre-Riesz space are extendable to positive linear continuous functionals in this setting. Here we investigate, how some order relations on a set of continuous functionals can be preserved to the set of the extension. In the last paragraph of this section the obtained results are applied for investigations of some questions concerning the weak and the weak* topology on ordered normed vector spaces. On the one hand, we focus on disjoint sequences in ordered normed spaces. On the other hand, we deal with decreasing sequences and nets and disjoint sequences of linear continuous functionals on ordered normed spaces.

Ce travail propose de nouvelles structures de contrôle pour la téléopération bilatérale à travers des réseaux de communication non dédiés. L’enjeu est donc de concevoir et calculer des structures de commande garantissant la stabilisation et un bon degré de performance en termes de synchronisation (suivi des positions et vitesse) et de transparence (ressenti des forces) sous les retards variables et asymétriques.Nous faisons tout d’abord un tour d’horizon des recherches récentes dans le domaine des systèmes de téléopération et de leurs caractéristiques. Puis, nous considérons des modèles linéaires à plusieurs retards variables pour lesquels nous proposons une approche d’analyse de stabilité par fonctionnelles de Lyapunov-Krasovskii et contrôle robuste H [infinity symbol . Ensuite, trois structures de téléopération seront proposées en temps continu, la comparaison de ces architectures montre que, pour un retard de réseau maximum donné ou calculé, toutes garantissent un suivi de position et vitesse. Les deux dernières, qui utilisent les forces mesurées ou estimées de l’opérateur humain et de l’environnement, garantissent de plus un suivi en force. Au final, la troisième structure (avec proxy) présente la meilleure performance, même si elle demande un peu plus de calcul. Puis, afin d’analyser et d’améliorer les performances de la troisième structure pour des modèles encore plus réalistes, une étude est menée en temps discret, mais aussi sur un modèle non linéaire ou non stationnaire sous perturbations bornées en norme. L’implantation sur la plate-forme est décrite dans un quatrième et dernier chapitre, et puis l’analyse des résultats expérimentaux est alors menée / This PhD thesis is dedicated to the control scheme design of the bilateral teleoperation under asymmetric communication channels: the stabilization and a high-level performance under asymmetric time-varying delays and the perturbations of the human operator and environment. After a review of the recent researches and their features in the field of teleoperation system, a less conservative Lyapunov-Krasovskii functional together with H [infinity symbol] control theory has been applied to linear time delay systems, and then the LMI theorems have been obtained in order to calculate the controllers in the control schemes.Firstly, three novel teleoperation control schemes have been presented. Comparing three architectures, all of them guaranteed the stability and the position tracking thanks to the position/velocity information. Force-reflecting control scheme without or with proxy, in addition, ensured the force tracking by using the estimated/measured force of the human operator and the environment. Here, the control scheme with the proxy got a better performance. Secondly, a discrete-time approach has been developed to analyze the force-reflecting control scheme with proxy and obtain a better system performance. Besides, more general systems with time-varying uncertainties (the polytopic-type uncertainties and the norm-bounded model uncertainties) have been considered. Finally, the experimental test-bench and the real system implementation have been designed, which involved the identification and linearizing control of the subsystems (the master/slave robots). The experimental results have illustrated the effectiveness of the approaches proposed in this thesis

The long-standing problem of possible formation of metastable states in collisions of the eta-meson with atomic nuclei is revisited. The two-body eta-nucleon interaction is described by a local potential, which is constructed by fitting known low-energy parameters of this interaction. The many-body eta-nucleus potential obtained within the folding model, is used to search for metastable states of the systems formed by the eta-meson with hydrogen and helium isotopes. It is found that all these systems generate strings of overlapping resonances. / Physics / M.Sc. (Physics)

Neste trabalho utilizamos sistemas modelos no desenvolvimento, implementação e análise de funcionais orbitais da densidade, focando, em particular, nas correções de autointeração de Perdew-Zunger (PZSIC) e Lundin-Eriksson (LESIC). Aplicamos as correções de auto-interação ao funcional local (LDA) do modelo de Hubbard e de poços quânticos semicondutores, ambos unidimensionais, no caso estático e dependente do tempo, respectivamente. Para o modelo de Hubbard unidimensional, comparamos a LDA, LDA+PZSIC e LDA+LESIC, identificando o desempenho para energias e densidades do estado fundamental, com e sem impurezas locais, além do gap fundamental de energia. Em adição, averiguamos o desempenho diante de cargas fracionárias, estabelecendo conexões com o erro de delocalização da LDA. Mostramos a possibilidade da correta descrição das freqüências das oscilações de Friedel no modelo de Hubbard, além de investigar como a falha da LDA em reproduzir esse aspecto pode estar relacionada com os erros de auto-interação e delocalização. Investigamos ainda as diferentes possibilidades de implementação autoconsistente de qualquer funcional orbital da densidade, analisando a relação entre funcionais aproximados e suas implementações aproximadas. Nos poços quânticos, sob o enfoque dependente do tempo, analisamos a descontinuidade do potencial de troca e correlação ao variarmos o número de partículas, em dois processos distintos: a ionização eletrônica em um poço simples e dissociação de um poço duplo assimétrico. No último caso, avaliamos os efeitos da descontinuidade no número total de partículas em cada poço, revelando os mecanismos que resgatam a neutralidade elétrica durante processos de dissociação, com a correta carga final inteira. / In this work we use model systems to develop, implement and analyse orbital-dependent density functionals, focusing, specifically, on the self-interaction corrections (SICs) of Perdew and Zunger (PZSIC) and of Lundin and Eriksson (LESIC). These self-interaction corrections are applied to the local-density approximation (LDA) for the one-dimensional Hubbard model and for semiconductor quantum wells, in one-dimensional static and time-dependent situations. For the one-dimensional Hubbard model we compare LDA, LDA+PZSIC and LDA+LESIC, and investigate the performance of these approaches for ground-state energies, densities and energy gaps, with and without impurities in the system. We also consider the case of fractional charges, where a connection to the delocalization error of the LDA can be made. We show that in principle a correct description of the frequences of Friedel oscillations in the Hubbard model can be obtained from DFT, and investigate how the failure of the LDA in reproducing this is related to the selfinteraction and delocalization errors. Moreover, we investigate different procedures for the selfconsistent implementation of any orbital-dependent functional, and analyse the question of the interplay between an approximate functional and its approximate implementation. For quantum wells sytems we analyse, in a time-dependent framework, the discontinuity of the exchange-correlation potential under variation of the particle number in two different processes: the ionization of a simple quantum well and the dissociation of an asymmetric double well. In the latter case, we also consider the effect of changes in the particle number in each subwell, thus revealing the mechanism that restores electric neutrality during dissociation, with correct final charge.

This thesis uses solid-state nuclear magnetic resonance (NMR) spectroscopy and density functional theory (DFT) calculations to study local structure and disorder in inorganic materials. Initial work concerns microporous aluminophosphate frameworks, where the importance of semi-empirical dispersion correction (SEDC) schemes in structural optimisation using DFT is evaluated. These schemes provide structures in better agreement with experimental diffraction measurements, but very similar NMR parameters are obtained for any structures where the atomic coordinates are optimised, owing to the similarity of the local geometry. The ³¹P anisotropic shielding parameters (Ω and κ) are then measured using amplified PASS experiments, but there appears to be no strong correlation of these with any single geometrical parameter. In subsequent work, a range of zeolitic imidazolate frameworks (ZIFs) are investigated. Assignment of ¹³C and ¹⁵N NMR spectra, and measurement of the anisotropic NMR parameters, enabled the number and type of linkers present to be determined. For ¹⁵N, differences in Ω may provide information on the framework topology. While ⁶⁷Zn measurements are experimentally challenging and periodic DFT calculations are currently unreliable, calculations on small model clusters provide good agreement with experiment and indicate that ⁶⁷Zn NMR spectra are sensitive to the local structure. Finally, a series of pyrochlore-based ceramics (Y₂Hf₂₋ₓSnₓO₇) is investigated. A phase transformation from pyrochlore to a disordered defect fluorite phase is predicted, but ⁸⁹Y and ¹¹⁹Sn NMR reveal that rather than a solid solution, a significant two-phase region is present, with a maximum of ~12% Hf incorporated into the pyrochlore phase. The use of ¹⁷O NMR to provide insight into the local structure and disorder in these materials is also investigated. Once the different T₁ relaxation and nutation behaviour is considered it is shown that quantitative ¹⁷O enrichment of Y₂Sn₂O₇ is possible, and that ¹⁷O does offer a promising future tool for study.

The development of the correlation consistent basis sets, cc-pVnZ (where n = D, T, Q, etc.) have allowed for the systematic elucidation of the intrinsic accuracy of ab initio quantum chemical methods. In density functional theory (DFT), where the cc-pVnZ basis sets are not necessarily optimal in their current form, the elucidation of the intrinsic accuracy of DFT methods cannot always be accomplished. This dissertation outlines investigations into the basis set requirements for DFT and how the intrinsic accuracy of DFT methods may be determined with a prescription involving recontraction of the cc-pVnZ basis sets for specific density functionals. Next, the development and benchmarks of a set of cc-pVnZ basis sets designed for the s-block atoms lithium, beryllium, sodium, and magnesium are presented. Computed atomic and molecular properties agree well with reliable experimental data, demonstrating the accuracy of these new s-block basis sets. In addition to the development of cc-pVnZ basis sets, the development of a new, efficient formulism of the correlation consistent Composite Approach (ccCA) using the resolution of the identity (RI) approximation is employed. The new formulism, denoted 'RI-ccCA,' has marked efficiency in terms of computational time and storage, compared with the ccCA formulism, without the introduction of significant error. Finally, this dissertation reports three separate investigations of the properties of FOOF-like, germanium arsenide, and silicon hydride/halide molecules using high accuracy ab initio methods and the cc-pVnZ basis sets.

Neste trabalho utilizamos sistemas modelos no desenvolvimento, implementação e análise de funcionais orbitais da densidade, focando, em particular, nas correções de autointeração de Perdew-Zunger (PZSIC) e Lundin-Eriksson (LESIC). Aplicamos as correções de auto-interação ao funcional local (LDA) do modelo de Hubbard e de poços quânticos semicondutores, ambos unidimensionais, no caso estático e dependente do tempo, respectivamente. Para o modelo de Hubbard unidimensional, comparamos a LDA, LDA+PZSIC e LDA+LESIC, identificando o desempenho para energias e densidades do estado fundamental, com e sem impurezas locais, além do gap fundamental de energia. Em adição, averiguamos o desempenho diante de cargas fracionárias, estabelecendo conexões com o erro de delocalização da LDA. Mostramos a possibilidade da correta descrição das freqüências das oscilações de Friedel no modelo de Hubbard, além de investigar como a falha da LDA em reproduzir esse aspecto pode estar relacionada com os erros de auto-interação e delocalização. Investigamos ainda as diferentes possibilidades de implementação autoconsistente de qualquer funcional orbital da densidade, analisando a relação entre funcionais aproximados e suas implementações aproximadas. Nos poços quânticos, sob o enfoque dependente do tempo, analisamos a descontinuidade do potencial de troca e correlação ao variarmos o número de partículas, em dois processos distintos: a ionização eletrônica em um poço simples e dissociação de um poço duplo assimétrico. No último caso, avaliamos os efeitos da descontinuidade no número total de partículas em cada poço, revelando os mecanismos que resgatam a neutralidade elétrica durante processos de dissociação, com a correta carga final inteira. / In this work we use model systems to develop, implement and analyse orbital-dependent density functionals, focusing, specifically, on the self-interaction corrections (SICs) of Perdew and Zunger (PZSIC) and of Lundin and Eriksson (LESIC). These self-interaction corrections are applied to the local-density approximation (LDA) for the one-dimensional Hubbard model and for semiconductor quantum wells, in one-dimensional static and time-dependent situations. For the one-dimensional Hubbard model we compare LDA, LDA+PZSIC and LDA+LESIC, and investigate the performance of these approaches for ground-state energies, densities and energy gaps, with and without impurities in the system. We also consider the case of fractional charges, where a connection to the delocalization error of the LDA can be made. We show that in principle a correct description of the frequences of Friedel oscillations in the Hubbard model can be obtained from DFT, and investigate how the failure of the LDA in reproducing this is related to the selfinteraction and delocalization errors. Moreover, we investigate different procedures for the selfconsistent implementation of any orbital-dependent functional, and analyse the question of the interplay between an approximate functional and its approximate implementation. For quantum wells sytems we analyse, in a time-dependent framework, the discontinuity of the exchange-correlation potential under variation of the particle number in two different processes: the ionization of a simple quantum well and the dissociation of an asymmetric double well. In the latter case, we also consider the effect of changes in the particle number in each subwell, thus revealing the mechanism that restores electric neutrality during dissociation, with correct final charge.

The electronic structure of the zero-gap two-dimensional graphene has a charge neutrality point exactly at the Fermi level that limits the practical application of this material. There are several ways to modify the Fermi-level-region of graphene, e.g. adsorption of graphene on different substrates or different molecules on its surface. In all cases the so-called dispersion or van der Waals interactions can play a crucial role in the mechanism, which describes the modification of electronic structure of graphene. The adsorption of water on graphene is not very accurately reproduced in the standard density functional theory (DFT) calculations and highly-accurate quantum-chemical treatments are required. A possibility to apply wavefunction-based methods to extended systems is the use of local correlation schemes. The adsorption energies obtained in the present work by means of CCSD(T) are much higher in magnitude than the values calculated with standard DFT functional although they agree that physisorption is observed. The obtained results are compared with the values available in the literature for binding of water on the graphene-like substrates. / Dieser Beitrag ist mit Zustimmung des Rechteinhabers aufgrund einer (DFG-geförderten) Allianz- bzw. Nationallizenz frei zugänglich.

Most density functionals lack to correctly account for long-range London dispersion interactions, and numerous a posteriori correction schemes have been proposed in recent years. In van der Waals structures, the interlayer distance controls the proximity effect on the electronic structure, and the interlayer interaction energy indicates the possibility to mechanically exfoliate a layered material. For upcoming twisted van der Waals heterostructures, a reliable but efficient and scalable theoretical scheme to correctly predict the interlayer distance is required. Therefore, the performance of a series of popular London dispersion corrections combined with computationally affordable density functionals is validated. As reference data, the experimental interlayer distance of layered bulk materials is used, and corresponding interlayer interaction energies are calculated using the random phase approximation. We demonstrate that the SCAN-rVV10 and PBE-rVV10L functionals predict interlayer interaction energies and interlayer distances of the studied layered systems within the range of the defined error limits of 10 meV per atom and 0.12 Å, respectively. Semi-empirical and empirical dispersion-corrected functionals show significantly larger error bars, with PBE+dDsC performing best with comparable quality of geometries, but with higher interlayer interaction energy error limits of ≈20 meV per atom.