Computation of relativistic symmetry orbitals for finite double point groups

A program is presented for the construction of relativistic symmetry-adapted molecular basis functions. It is applicable to 36 finite double point groups. The algorithm, based on the projection operator method, automatically generates linearly independent basis sets. Time reversal invariance is included in the program, leading to additional selection rules in the non-relativistic limit.

A finite state model for on-line analytical processing in triadic contexts

About ten years ago, triadic contexts were presented by Lehmann and Wille as an extension of Formal Concept Analysis. However, they have rarely been used up to now, which may be due to the rather complex structure of the resulting diagrams. In this paper, we go one step back and discuss how traditional line diagrams of standard (dyadic) concept lattices can be used for exploring and navigating triadic data. Our approach is inspired by the slice & dice paradigm of On-Line-Analytical Processing (OLAP). We recall the basic ideas of OLAP, and show how they may be transferred to triadic contexts. For modeling the navigation patterns a user might follow, we use the formalisms of finite state machines. In order to present the benefits of our model, we show how it can be used for navigating the IT Baseline Protection Manual of the German Federal Office for Information Security.

A High Order Finite Volume Scheme for the 2D Shallow Water Equations Including Topography

Inhalt dieser Arbeit ist ein Verfahren zur numerischen Lösung der zweidimensionalen Flachwassergleichung, welche das Fließverhalten von Gewässern, deren Oberflächenausdehnung wesentlich größer als deren Tiefe ist, modelliert. Diese Gleichung beschreibt die gravitationsbedingte zeitliche Änderung eines gegebenen Anfangszustandes bei Gewässern mit freier Oberfläche. Diese Klasse beinhaltet Probleme wie das Verhalten von Wellen an flachen Stränden oder die Bewegung einer Flutwelle in einem Fluss. Diese Beispiele zeigen deutlich die Notwendigkeit, den Einfluss von Topographie sowie die Behandlung von Nass/Trockenübergängen im Verfahren zu berücksichtigen. In der vorliegenden Dissertation wird ein, in Gebieten mit hinreichender Wasserhöhe, hochgenaues Finite-Volumen-Verfahren zur numerischen Bestimmung des zeitlichen Verlaufs der Lösung der zweidimensionalen Flachwassergleichung aus gegebenen Anfangs- und Randbedingungen auf einem unstrukturierten Gitter vorgestellt, welches in der Lage ist, den Einfluss topographischer Quellterme auf die Strömung zu berücksichtigen, sowie in sogenannten \glqq lake at rest\grqq-stationären Zuständen diesen Einfluss mit den numerischen Flüssen exakt auszubalancieren. Basis des Verfahrens ist ein Finite-Volumen-Ansatz erster Ordnung, welcher durch eine WENO Rekonstruktion unter Verwendung der Methode der kleinsten Quadrate und eine sogenannte Space Time Expansion erweitert wird mit dem Ziel, ein Verfahren beliebig hoher Ordnung zu erhalten. Die im Verfahren auftretenden Riemannprobleme werden mit dem Riemannlöser von Chinnayya, LeRoux und Seguin von 1999 gelöst, welcher die Einflüsse der Topographie auf den Strömungsverlauf mit berücksichtigt. Es wird in der Arbeit bewiesen, dass die Koeffizienten der durch das WENO-Verfahren berechneten Rekonstruktionspolynome die räumlichen Ableitungen der zu rekonstruierenden Funktion mit einem zur Verfahrensordnung passenden Genauigkeitsgrad approximieren. Ebenso wird bewiesen, dass die Koeffizienten des aus der Space Time Expansion resultierenden Polynoms die räumlichen und zeitlichen Ableitungen der Lösung des Anfangswertproblems approximieren. Darüber hinaus wird die wohlbalanciertheit des Verfahrens für beliebig hohe numerische Ordnung bewiesen. Für die Behandlung von Nass/Trockenübergangen wird eine Methode zur Ordnungsreduktion abhängig von Wasserhöhe und Zellgröße vorgeschlagen. Dies ist notwendig, um in der Rechnung negative Werte für die Wasserhöhe, welche als Folge von Oszillationen des Raum-Zeit-Polynoms auftreten können, zu vermeiden. Numerische Ergebnisse die die theoretische Verfahrensordnung bestätigen werden ebenso präsentiert wie Beispiele, welche die hervorragenden Eigenschaften des Gesamtverfahrens in der Berechnung herausfordernder Probleme demonstrieren.

Generic Finite Element Model for Mechanically Consistent Scaling of Composite Beam-to-column Joint with Welded Connection

To study the behaviour of beam-to-column composite connection more sophisticated finite element models is required, since component model has some severe limitations. In this research a generic finite element model for composite beam-to-column joint with welded connections is developed using current state of the art local modelling. Applying mechanically consistent scaling method, it can provide the constitutive relationship for a plane rectangular macro element with beam-type boundaries. Then, this defined macro element, which preserves local behaviour and allows for the transfer of five independent states between local and global models, can be implemented in high-accuracy frame analysis with the possibility of limit state checks. In order that macro element for scaling method can be used in practical manner, a generic geometry program as a new idea proposed in this study is also developed for this finite element model. With generic programming a set of global geometric variables can be input to generate a specific instance of the connection without much effort. The proposed finite element model generated by this generic programming is validated against testing results from University of Kaiserslautern. Finally, two illustrative examples for applying this macro element approach are presented. In the first example how to obtain the constitutive relationships of macro element is demonstrated. With certain assumptions for typical composite frame the constitutive relationships can be represented by bilinear laws for the macro bending and shear states that are then coupled by a two-dimensional surface law with yield and failure surfaces. In second example a scaling concept that combines sophisticated local models with a frame analysis using a macro element approach is presented as a practical application of this numerical model.

Finite-Elemente-Mehrgitter von Molekülen

Im Rahmen der Dichtefunktionaltheorie wurden Orbitalfunktionale wie z.B. B3LYP entwickelt. Diese lassen sich mit der „optimized effective potential“ – Methode selbstkonsistent auswerten. Während sie früher nur im 1D-Fall genau berechnet werden konnte, entwickelten Kümmel und Perdew eine Methode, bei der das OEP-Problem unter Verwendung einer Differentialgleichung selbstkonsistent gelöst werden kann. In dieser Arbeit wird ein Finite-Elemente-Mehrgitter-Verfahren verwendet, um die entstehenden Gleichungen zu lösen und damit Energien, Dichten und Ionisationsenergien für Atome und zweiatomige Moleküle zu berechnen. Als Orbitalfunktional wird dabei der „exakte Austausch“ verwendet; das Programm ist aber leicht auf jedes beliebige Funktional erweiterbar. Für das Be-Atom ließ sich mit 8.Ordnung –FEM die Gesamtenergien etwa um 2 Größenordnungen genauer berechnen als der Finite-Differenzen-Code von Makmal et al. Für die Eigenwerte und die Eigenschaften der Atome N und Ne wurde die Genauigkeit anderer numerischer Methoden erreicht. Die Rechenzeit wuchs erwartungsgemäß linear mit der Punktzahl. Trotz recht langsamer scf-Konvergenz wurden für das Molekül LiH Genauigkeiten wie bei FD und bei HF um 2-3 Größenordnungen bessere als mit Basismethoden erzielt. Damit zeigt sich, dass auf diese Weise benchmark-Rechnungen durchgeführt werden können. Diese dürften wegen der schnellen Konvergenz über der Punktzahl und dem geringen Zeitaufwand auch auf schwerere Systeme ausweitbar sein.

Caimanes and the Water - Infinite Legal Struggles about a Finite Good

This report is intended to shed more light on the ongoing water struggle in Caimanes, a small urban area in the central northern area of Chile, neighbouring Latin America’s biggest tailings dam. Undoubtedly, the water in Caimanes is running out and the conflict between the opponents of the dam and its owner, a multinational copper enterprise, is getting more and more attention by the national and also international media. In the discussion a judgment of the Chilean Supreme Court from last October plays a central role, because it is said to have granted the people from Caimanes their right to water. After a short introduction with some details about Camaines and the tailings from the dam El Mauro, the key points of this judgment shall be outlined. The final part of the report is dedicated to various institutional problems of the Chilean resources law and policy that can become virulent for the water supply and the environmental well-being of many other urban areas in the industrialized north of Chile.

Optical Antennas for Biosensing Applications

The aim of the thesis is to theoretically investigate optical/plasmonic antennas for biosensing applications. The full 3-D numerical electromagnetic simulations have been performed by using finite integration technique (FIT). The electromagnetic properties of surface plasmon polaritons (SPPs) and the localized surface plasmons (LSPs) based devices are studied for sensing purpose. The surface plasmon resonance (SPR) biosensors offer high refractive index sensitivity at a fixed wavelength but are not enough for the detection of low concentrations of molecules. It has been demonstrated that the sensitivity of SPR sensors can be increased by employing the transverse magneto-optic Kerr effect (TMOKE) in combination with SPPs. The sensor based on the phenomena of TMOKE and SPPs are known as magneto-optic SPR (MOSPR) sensors. The optimized MOSPR sensor is analyzed which provides 8 times higher sensitivity than the SPR sensor, which will be able to detect lower concentration of molecules. But, the range of the refractive index detection is limited, due to the rapid decay of the amplitude of the MOSPR-signal with the increase of the refractive indices. Whereas, LSPs based sensors can detect lower concentrations of molecules, but their sensitivity is small at a fixed wavelength. Therefore, another device configuration known as perfect plasmonic absorber (PPA) is investigated which is based on the phenomena of metal-insulator-metal (MIM) waveguide. The PPA consists of a periodic array of gold nanoparticles and a thick gold film separated by a dielectric spacer. The electromagnetic modes of the PPA system are analyzed for sensing purpose. The second order mode of the PPA at a fixed wavelength has been proposed for the first time for biosensing applications. The PPA based sensor combines the properties of the LSPR sensor and the SPR sensor, for example, it illustrates increment in sensitivity of the LSPR sensor comparable to the SPR and can detect lower concentration of molecules due to the presence of nanoparticles.

Coordinating Inventory Control and Pricing Strategies with Random Demand and Fixed Ordering Cost: The Finite Horizon Case

We analyze a finite horizon, single product, periodic review model in which pricing and production/inventory decisions are made simultaneously. Demands in different periods are random variables that are independent of each other and their distributions depend on the product price. Pricing and ordering decisions are made at the beginning of each period and all shortages are backlogged. Ordering cost includes both a fixed cost and a variable cost proportional to the amount ordered. The objective is to find an inventory policy and a pricing strategy maximizing expected profit over the finite horizon. We show that when the demand model is additive, the profit-to-go functions are k-concave and hence an (s,S,p) policy is optimal. In such a policy, the period inventory is managed based on the classical (s,S) policy and price is determined based on the inventory position at the beginning of each period. For more general demand functions, i.e., multiplicative plus additive functions, we demonstrate that the profit-to-go function is not necessarily k-concave and an (s,S,p) policy is not necessarily optimal. We introduce a new concept, the symmetric k-concave functions and apply it to provide a characterization of the optimal policy.

Notes on analogue and digital amplitude modulation

Notes on AM, DSBSC, QAM, BPSK, 4QAM, 8PSK, 16QAM

Effect of joint mobilization on the H Reflex amplitude in people with spasticity

Objective: To determine the effect of ankle joint mobilization on the H reflex amplitude of thesoleus muscle in people with spasticity. Materials and methods: A quasi-experimental study withcrossover design and simple masking was conducted in 24 randomized subjects to initiate thecontrol or experimental group. Traction and rhythmic oscillation were applied for five minutesto the ankle joint. H wave amplitude changes of Hoffmann reflex (electrical equivalent of themonosynaptic spinal reflex) was assessed, stimulating the tibial nerve at the level of the poplitealfossa and recording in the soleus muscle. In each subject 12 measurements were taken: basalrate, during and after mobilization. Changes in H reflex amplitude were calculated in relationto basal measurement. For each measurement a hypothesis test was performed (Student t test).Results: In groups of patients with brain injury and incomplete spinal cord injury, a significantdifference was found between measurements of both studies, concerning variation in H reflexamplitude during the application of joint mobilization techniques, with a decrease in the experimentalgroup and an increase in the control group. In contrast, no significant differences werefound after mobilization therapy. Patients with complete spinal cord injury showed no significantdifferences in any measurements. Conclusion: We demonstrate the effectiveness of jointmobilization in the decrease of H reflex amplitude in patients with brain injury or incompletespinal cord injury during the mobilization maneuver, but no residual effect after completion ofthe trial. This research showed no evidence regarding excitability reduction in complete spinalcord injury. We suggest that therapeutic interventions to decrease muscle tone based on the jointmobilization should be reconsidered.

Ownership structure and risk at Colombian banks

The separation between ownership and the control of capital in banks generates differences in the preferences for risk among shareholders and the manager. These differences could imply a corporate governance problem in banks with a dispersed ownership, since owners fail to exert control in the allocation of capital. In this paper we examine the relationship between the ownership structure and risk for Colombian banks. Our results suggest that a high ownership concentration leads to higher levels of risk.

Does Opaqueness Make Equity Capital Expensive for Banks?

Bank managers often claim that equity is expensive, which contradicts the Modigliani-Miller irrelevance theorem. An opaque bank must signal its solvency by paying high and stable dividends in order to keep depositors tranquil. This signalling may require costly liquidations if the return on assets has been poor, but not paying the dividend might trigger a run. A strongly capitalized bank should keep substantial amounts of risk-free yet non-productive currency because the number of shares is high, which is costly. The dividend is informative of the state of the bank; rational depositors react to it.

Joseph Banks.

Se hace un análisis tanto de la vida personal como de la trayectoria profesional e investigadora de este explorador y naturalista británico. El texto tiene distintos tipos de letra y de dificultad para motivar a los estudiantes a leer en un nivel más elevado. Tiene, además, cronología de su vida y de su época, glosario, bibliografía y direcciones web.

Simple finite field nuclear relaxation method for calculating vibrational contribution to degenerate four-wave mixing

A simple extended finite field nuclear relaxation procedure for calculating vibrational contributions to degenerate four-wave mixing (also known as the intensity-dependent refractive index) is presented. As a by-product one also obtains the static vibrationally averaged linear polarizability, as well as the first and second hyperpolarizability. The methodology is validated by illustrative calculations on the water molecule. Further possible extensions are suggested

Simple finite field method for calculation of static and dynamic vibrational hyperpolarizabilities: curvature contributions

In the static field limit, the vibrational hyperpolarizability consists of two contributions due to: (1) the shift in the equilibrium geometry (known as nuclear relaxation), and (2) the change in the shape of the potential energy surface (known as curvature). Simple finite field methods have previously been developed for evaluating these static field contributions and also for determining the effect of nuclear relaxation on dynamic vibrational hyperpolarizabilities in the infinite frequency approximation. In this paper the finite field approach is extended to include, within the infinite frequency approximation, the effect of curvature on the major dynamic nonlinear optical processes