Further investigations on doubly excited four-electron ions: beam-foil experiment and MCDF theory

In continuation of our previous work on the quintet transitions 1s2s2p^2 ^5 P-1s2s2p3d ^5 P^0, ^5 D^0, results on other n = 2 - n' = 3 quintet transitions for elements N, 0 and F are presented. Assignments have been established by comparison with Multi-Configuration Dirac-Fock calculations. High spectral resolution on beam-foil spectroscopy was essential for the identification of most of the lines. For some of the quintet lines decay curves were measured, and the lifetimes extracted were found to be in reasonable agreement with MCDF calculations.

Theory of laser-induced ultrafast structural changes in solids

The present thesis is a contribution to the study of laser-solid interaction. Despite the numerous applications resulting from the recent use of laser technology, there is still a lack of satisfactory answers to theoretical questions regarding the mechanism leading to the structural changes induced by femtosecond lasers in materials. We provide here theoretical approaches for the description of the structural response of different solids (cerium, samarium sulfide, bismuth and germanium) to femtosecond laser excitation. Particular interest is given to the description of the effects of the laser pulse on the electronic systems and changes of the potential energy surface for the ions. Although the general approach of laser-excited solids remains the same, the potential energy surface which drives the structural changes is calculated with different theoretical models for each material. This is due to the difference of the electronic properties of the studied systems. We use the Falicov model combined with an hydrodynamic method to study photoinduced phase changes in cerium. The local density approximation (LDA) together with the Hubbard-type Hamiltonian (LDA+U) in the framework of density functional theory (DFT) is used to describe the structural properties of samarium sulfide. We parametrize the time-dependent potential energy surface (calculated using DFT+ LDA) of bismuth on which we perform quantum dynamical simulations to study the experimentally observed amplitude collapse and revival of coherent $A_{1g}$ phonons. On the basis of a time-dependent potential energy surface calculated from a non-orthogonal tight binding Hamiltonian, we perform molecular dynamics simulation to analyze the time evolution (coherent phonons, ultrafast nonthermal melting) of germanium under laser excitation. The thermodynamic equilibrium properties of germanium are also reported. With the obtained results we are able to give many clarifications and interpretations of experimental results and also make predictions.

Development and applications of density matrix functional theory of generalized Hubbard Models

In dieser Doktorarbeit wird eine akkurate Methode zur Bestimmung von Grundzustandseigenschaften stark korrelierter Elektronen im Rahmen von Gittermodellen entwickelt und angewandt. In der Dichtematrix-Funktional-Theorie (LDFT, vom englischen lattice density functional theory) ist die Ein-Teilchen-Dichtematrix γ die fundamentale Variable. Auf der Basis eines verallgemeinerten Hohenberg-Kohn-Theorems ergibt sich die Grundzustandsenergie Egs[γgs] = min° E[γ] durch die Minimierung des Energiefunktionals E[γ] bezüglich aller physikalischer bzw. repräsentativer γ. Das Energiefunktional kann in zwei Beiträge aufgeteilt werden: Das Funktional der kinetischen Energie T[γ], dessen lineare Abhängigkeit von γ genau bekannt ist, und das Funktional der Korrelationsenergie W[γ], dessen Abhängigkeit von γ nicht explizit bekannt ist. Das Auffinden präziser Näherungen für W[γ] stellt die tatsächliche Herausforderung dieser These dar. Einem Teil dieser Arbeit liegen vorausgegangene Studien zu Grunde, in denen eine Näherung des Funktionals W[γ] für das Hubbardmodell, basierend auf Skalierungshypothesen und exakten analytischen Ergebnissen für das Dimer, hergeleitet wird. Jedoch ist dieser Ansatz begrenzt auf spin-unabhängige und homogene Systeme. Um den Anwendungsbereich von LDFT zu erweitern, entwickeln wir drei verschiedene Ansätze zur Herleitung von W[γ], die das Studium von Systemen mit gebrochener Symmetrie ermöglichen. Zuerst wird das bisherige Skalierungsfunktional erweitert auf Systeme mit Ladungstransfer. Eine systematische Untersuchung der Abhängigkeit des Funktionals W[γ] von der Ladungsverteilung ergibt ähnliche Skalierungseigenschaften wie für den homogenen Fall. Daraufhin wird eine Erweiterung auf das Hubbardmodell auf bipartiten Gittern hergeleitet und an sowohl endlichen als auch unendlichen Systemen mit repulsiver und attraktiver Wechselwirkung angewandt. Die hohe Genauigkeit dieses Funktionals wird aufgezeigt. Es erweist sich jedoch als schwierig, diesen Ansatz auf komplexere Systeme zu übertragen, da bei der Berechnung von W[γ] das System als ganzes betrachtet wird. Um dieses Problem zu bewältigen, leiten wir eine weitere Näherung basierend auf lokalen Skalierungseigenschaften her. Dieses Funktional ist lokal bezüglich der Gitterplätze formuliert und ist daher anwendbar auf jede Art von geordneten oder ungeordneten Hamiltonoperatoren mit lokalen Wechselwirkungen. Als Anwendungen untersuchen wir den Metall-Isolator-Übergang sowohl im ionischen Hubbardmodell in einer und zwei Dimensionen als auch in eindimensionalen Hubbardketten mit nächsten und übernächsten Nachbarn. Schließlich entwickeln wir ein numerisches Verfahren zur Berechnung von W[γ], basierend auf exakten Diagonalisierungen eines effektiven Vielteilchen-Hamilton-Operators, welcher einen von einem effektiven Medium umgebenen Cluster beschreibt. Dieser effektive Hamiltonoperator hängt von der Dichtematrix γ ab und erlaubt die Herleitung von Näherungen an W[γ], dessen Qualität sich systematisch mit steigender Clustergröße verbessert. Die Formulierung ist spinabhängig und ermöglicht eine direkte Verallgemeinerung auf korrelierte Systeme mit mehreren Orbitalen, wie zum Beispiel auf den spd-Hamilton-Operator. Darüber hinaus berücksichtigt sie die Effekte kurzreichweitiger Ladungs- und Spinfluktuationen in dem Funktional. Für das Hubbardmodell wird die Genauigkeit der Methode durch Vergleich mit Bethe-Ansatz-Resultaten (1D) und Quanten-Monte-Carlo-Simulationen (2D) veranschaulicht. Zum Abschluss wird ein Ausblick auf relevante zukünftige Entwicklungen dieser Theorie gegeben.

Decision‐Making in Public Good Dilemmas: Theory and Agent‐Based Simulation

In many real world contexts individuals find themselves in situations where they have to decide between options of behaviour that serve a collective purpose or behaviours which satisfy one’s private interests, ignoring the collective. In some cases the underlying social dilemma (Dawes, 1980) is solved and we observe collective action (Olson, 1965). In others social mobilisation is unsuccessful. The central topic of social dilemma research is the identification and understanding of mechanisms which yield to the observed cooperation and therefore resolve the social dilemma. It is the purpose of this thesis to contribute this research field for the case of public good dilemmas. To do so, existing work that is relevant to this problem domain is reviewed and a set of mandatory requirements is derived which guide theory and method development of the thesis. In particular, the thesis focusses on dynamic processes of social mobilisation which can foster or inhibit collective action. The basic understanding is that success or failure of the required process of social mobilisation is determined by heterogeneous individual preferences of the members of a providing group, the social structure in which the acting individuals are contained, and the embedding of the individuals in economic, political, biophysical, or other external contexts. To account for these aspects and for the involved dynamics the methodical approach of the thesis is computer simulation, in particular agent-based modelling and simulation of social systems. Particularly conductive are agent models which ground the simulation of human behaviour in suitable psychological theories of action. The thesis develops the action theory HAPPenInGS (Heterogeneous Agents Providing Public Goods) and demonstrates its embedding into different agent-based simulations. The thesis substantiates the particular added value of the methodical approach: Starting out from a theory of individual behaviour, in simulations the emergence of collective patterns of behaviour becomes observable. In addition, the underlying collective dynamics may be scrutinised and assessed by scenario analysis. The results of such experiments reveal insights on processes of social mobilisation which go beyond classical empirical approaches and yield policy recommendations on promising intervention measures in particular.

Optimal control theory for a unitary operation under dissipative evolution

We show that optimizing a quantum gate for an open quantum system requires the time evolution of only three states irrespective of the dimension of Hilbert space. This represents a significant reduction in computational resources compared to the complete basis of Liouville space that is commonly believed necessary for this task. The reduction is based on two observations: the target is not a general dynamical map but a unitary operation; and the time evolution of two properly chosen states is sufficient to distinguish any two unitaries. We illustrate gate optimization employing a reduced set of states for a controlled phasegate with trapped atoms as qubit carriers and a iSWAP gate with superconducting qubits.

Many-body theory of laser-induced ultrafast demagnetization and angular momentum transfer in ferromagnetic transition metals

An electronic theory is developed, which describes the ultrafast demagnetization in itinerant ferromagnets following the absorption of a femtosecond laser pulse. The present work intends to elucidate the microscopic physics of this ultrafast phenomenon by identifying its fundamental mechanisms. In particular, it aims to reveal the nature of the involved spin excitations and angular-momentum transfer between spin and lattice, which are still subjects of intensive debate. In the first preliminary part of the thesis the initial stage of the laser-induced demagnetization process is considered. In this stage the electronic system is highly excited by spin-conserving elementary excitations involved in the laser-pulse absorption, while the spin or magnon degrees of freedom remain very weakly excited. The role of electron-hole excitations on the stability of the magnetic order of one- and two-dimensional 3d transition metals (TMs) is investigated by using ab initio density-functional theory. The results show that the local magnetic moments are remarkably stable even at very high levels of local energy density and, therefore, indicate that these moments preserve their identity throughout the entire demagnetization process. In the second main part of the thesis a many-body theory is proposed, which takes into account these local magnetic moments and the local character of the involved spin excitations such as spin fluctuations from the very beginning. In this approach the relevant valence 3d and 4p electrons are described in terms of a multiband model Hamiltonian which includes Coulomb interactions, interatomic hybridizations, spin-orbit interactions, as well as the coupling to the time-dependent laser field on the same footing. An exact numerical time evolution is performed for small ferromagnetic TM clusters. The dynamical simulations show that after ultra-short laser pulse absorption the magnetization of these clusters decreases on a time scale of hundred femtoseconds. In particular, the results reproduce the experimentally observed laser-induced demagnetization in ferromagnets and demonstrate that this effect can be explained in terms of the following purely electronic non-adiabatic mechanism: First, on a time scale of 10–100 fs after laser excitation the spin-orbit coupling yields local angular-momentum transfer between the spins and the electron orbits, while subsequently the orbital angular momentum is very rapidly quenched in the lattice on the time scale of one femtosecond due to interatomic electron hoppings. In combination, these two processes result in a demagnetization within hundred or a few hundred femtoseconds after laser-pulse absorption.

How Death Guides Human Behavior - The Role of Cultural Norms and Values in Terror Management Theory

Die Dissertation besteht im Wesentlichen aus zwei Teilen: der Synopse und einem empirischen Teil. In der Synopse werden die Befunde aus dem empirischen Teil zusammengefasst und mit der bisherigen Forschungsliteratur in Zusammenhang gesetzt. Im empirischen Teil werden alle Studien, die für diese Dissertation durchgeführt wurden, in Paper-Format berichtet. Im ersten Teil der Synopse werden grundlegende Annahmen der Terror Management Theorie (TMT) dargelegt—mit besonderem Schwerpunkt auf die Mortalitätssalienz (MS)-Hypothese, die besagt, dass die Konfrontation mit der eigenen Sterblichkeit die Motivation erhöht das eigene Weltbild zu verteidigen und nach Selbstwert zu streben. In diesem Kontext wird auch die zentrale Rolle von Gruppen erklärt. Basierend auf diesen beiden Reaktionen, wird TMT Literatur angeführt, die sich auf bestimmte kulturelle Werte und soziale Normen bezieht (wie prosoziale und pro-Umwelt Normen, materialistische und religiöse Werte, dem Wert der Ehrlichkeit, die Norm der Reziprozität und deskriptive Normen). Darüber hinaus werden Randbedingungen, wie Gruppenmitgliedschaft und Norm-Salienz, diskutiert. Zuletzt folgt eine Diskussion über die Rolle von Gruppen, der Funktion des Selbstwerts und über Perspektiven einer friedlichen Koexistenz. Der empirische Teil enthält elf Studien, die in acht Papern berichtet werden. Das erste Paper behandelt die Rolle von Gruppenmitgliedschaft unter MS, wenn es um die Bewertung von anderen geht. Das zweite Manuskript geht der Idee nach, dass Dominanz über andere für Sadisten eine mögliche Quelle für Selbstwert ist und daher unter MS verstärkt ausgeübt wird. Das dritte Paper untersucht prosoziales Verhalten in einer Face-to-Face Interaktion. Im vierten Paper wird gezeigt, dass Personen (z.B. Edward Snowden), die im Namen der Wahrheit handeln, unter MS positiver bewertet werden. Im fünften Paper zeigen zwei Studien, dass MS dazu führt, dass mögliche gelogene Aussagen kritischer beurteilt werden. Das sechste Paper zeigt, dass der Norm der Reziprozität unter MS stärker zugestimmt wird. Das siebte Paper geht der Frage nach, inwiefern MS das Einhalten dieser Norm beeinflusst. Und schließlich wird im achten Paper gezeigt, dass MS die Effektivität der Door-in-the-Face Technik erhöht—eine Technik, die auf der Norm der Reziprozität basiert.

Knowledge Building in Landscape Architecture

The objective of this study was to develop an internet-based seminar framework applicable for landscape architecture education. This process was accompanied by various aims. The basic expectation was to keep the main characteristics of landscape architecture education also in the online format. On top of that, four further objectives were anticipated: (1) training of competences for virtual team work, (2) fostering intercultural competence, (3) creation of equal opportunities for education through internet-based open access and (4) synergy effects and learning processes across institutional boundaries. This work started with the hypothesis that these four expected advantages would compensate for additional organisational efforts caused by the online delivery of the seminars and thus lead to a sustainable integration of this new learning mode into landscape architecture curricula. This rationale was followed by a presentation of four areas of knowledge to which the seminar development was directly related (1) landscape architecture as a subject and its pedagogy, (2) general learning theories, (3) developments in the ICT sector and (4) wider societal driving forces such as global citizenship and the increase of open educational resources. The research design took the shape of a pedagogical action research cycle. This approach was constructive: The author herself is teaching international landscape architecture students so that the model could directly be applied in practice. Seven online seminars were implemented in the period from 2008 to 2013 and this experience represents the core of this study. The seminars were conducted with varying themes while its pedagogy, organisation and the technological tools remained widely identical. The research design is further based on three levels of observation: (1) the seminar design on the basis of theory and methods from the learning sciences, in particular educational constructivism, (2) the seminar evaluation and (3) the evaluation of the seminars’ long term impact. The seminar model itself basically consists of four elements: (1) the taxonomy of learning objectives, (2) ICT tools and their application and pedagogy, (3) process models and (4) the case study framework. The seminar framework was followed by the presentation of the evaluation findings. The major findings of this study can be summed up as follows: Implementing online seminars across educational and national boundaries was possible both in term of organisation and technology. In particular, a high level of cultural diversity among the seminar participants has definitively been achieved. However, there were also obvious obstacles. These were primarily competing study commitments and incompatible schedules among the students attending from different academic programmes, partly even in different time zones. Both factors had negative impact on the individual and working group performances. With respect to the technical framework it can be concluded that the majority of the participants were able to use the tools either directly without any problem or after overcoming some smaller problems. Also the seminar wiki was intensively used for completing the seminar assignments. However, too less truly collaborative text production was observed which could be improved by changing the requirements for the collaborative task. Two different process models have been applied for guiding the collaboration of the small groups and both were in general successful. However, it needs to be said that even if the students were able to follow the collaborative task and to co-construct and compare case studies, most of them were not able to synthesize the knowledge they had compiled. This means that the area of consideration often remained on the level of the case and further reflections, generalisations and critique were largely missing. This shows that the seminar model needs to find better ways for triggering knowledge building and critical reflection. It was also suggested to have a more differentiated group building strategy in future seminars. A comparison of pre- and post seminar concept maps showed that an increase of factual and conceptual knowledge on the individual level was widely recognizable. Also the evaluation of the case studies (the major seminar output) revealed that the students have undergone developments of both the factual and the conceptual knowledge domain. Also their self-assessment with respect to individual learning development showed that the highest consensus was achieved in the field of subject-specific knowledge. The participants were much more doubtful with regard to the progress of generic competences such as analysis, communication and organisation. However, 50% of the participants confirmed that they perceived individual development on all competence areas the survey had asked for. Have the additional four targets been met? Concerning the competences for working in a virtual team it can be concluded that the vast majority was able to use the internet-based tools and to work with them in a target-oriented way. However, there were obvious differences regarding the intensity and activity of participation, both because of external and personal factors. A very positive aspect is the achievement of a high cultural diversity supporting the participants’ intercultural competence. Learning from group members was obviously a success factor for the working groups. Regarding the possibilities for better accessibility of educational opportunities it became clear that a significant number of participants were not able to go abroad during their studies because of financial or personal reasons. They confirmed that the online seminar was to some extent a compensation for not having been abroad for studying. Inter-institutional learning and synergy was achieved in so far that many teachers from different countries contributed with individual lectures. However, those teachers hardly ever followed more than one session. Therefore, the learning effect remained largely within the seminar learning group. Looking back at the research design it can be said that the pedagogical action research cycle was an appropriate and valuable approach allowing for strong interaction between theory and practice. However, some more external evaluation from peers in particular regarding the participants’ products would have been valuable.

First-principles electronic theory of non-collinear magnetic order in transition-metal nanowires

The structural, electronic and magnetic properties of one-dimensional 3d transition-metal (TM) monoatomic chains having linear, zigzag and ladder geometries are investigated in the frame-work of first-principles density-functional theory. The stability of long-range magnetic order along the nanowires is determined by computing the corresponding frozen-magnon dispersion relations as a function of the 'spin-wave' vector q. First, we show that the ground-state magnetic orders of V, Mn and Fe linear chains at the equilibrium interatomic distances are non-collinear (NC) spin-density waves (SDWs) with characteristic equilibrium wave vectors q that depend on the composition and interatomic distance. The electronic and magnetic properties of these novel spin-spiral structures are discussed from a local perspective by analyzing the spin-polarized electronic densities of states, the local magnetic moments and the spin-density distributions for representative values q. Second, we investigate the stability of NC spin arrangements in Fe zigzag chains and ladders. We find that the non-collinear SDWs are remarkably stable in the biatomic chains (square ladder), whereas ferromagnetic order (q =0) dominates in zigzag chains (triangular ladders). The different magnetic structures are interpreted in terms of the corresponding effective exchange interactions J(ij) between the local magnetic moments μ(i) and μ(j) at atoms i and j. The effective couplings are derived by fitting a classical Heisenberg model to the ab initio magnon dispersion relations. In addition they are analyzed in the framework of general magnetic phase diagrams having arbitrary first, second, and third nearest-neighbor (NN) interactions J(ij). The effect of external electric fields (EFs) on the stability of NC magnetic order has been quantified for representative monoatomic free-standing and deposited chains. We find that an external EF, which is applied perpendicular to the chains, favors non-collinear order in V chains, whereas it stabilizes the ferromagnetic (FM) order in Fe chains. Moreover, our calculations reveal a change in the magnetic order of V chains deposited on the Cu(110) surface in the presence of external EFs. In this case the NC spiral order, which was unstable in the absence of EF, becomes the most favorable one when perpendicular fields of the order of 0.1 V/Å are applied. As a final application of the theory we study the magnetic interactions within monoatomic TM chains deposited on graphene sheets. One observes that even weak chain substrate hybridizations can modify the magnetic order. Mn and Fe chains show incommensurable NC spin configurations. Remarkably, V chains show a transition from a spiral magnetic order in the freestanding geometry to FM order when they are deposited on a graphene sheet. Some TM-terminated zigzag graphene-nanoribbons, for example V and Fe terminated nanoribbons, also show NC spin configurations. Finally, the magnetic anisotropy energies (MAEs) of TM chains on graphene are investigated. It is shown that Co and Fe chains exhibit significant MAEs and orbital magnetic moments with in-plane easy magnetization axis. The remarkable changes in the magnetic properties of chains on graphene are correlated to charge transfers from the TMs to NN carbon atoms. Goals and limitations of this study and the resulting perspectives of future investigations are discussed.

A Theory of Quantitative Inference Applied to a Mechanical Design Compiler

This thesis presents the ideas underlying a computer program that takes as input a schematic of a mechanical or hydraulic power transmission system, plus specifications and a utility function, and returns catalog numbers from predefined catalogs for the optimal selection of components implementing the design. Unlike programs for designing single components or systems, the program provides the designer with a high level "language" in which to compose new designs. It then performs some of the detailed design process. The process of "compilation" is based on a formalization of quantitative inferences about hierarchically organized sets of artifacts and operating conditions. This allows the design compilation without the exhaustive enumeration of alternatives.

Factorial Hidden Markov Models

We present a framework for learning in hidden Markov models with distributed state representations. Within this framework, we derive a learning algorithm based on the Expectation--Maximization (EM) procedure for maximum likelihood estimation. Analogous to the standard Baum-Welch update rules, the M-step of our algorithm is exact and can be solved analytically. However, due to the combinatorial nature of the hidden state representation, the exact E-step is intractable. A simple and tractable mean field approximation is derived. Empirical results on a set of problems suggest that both the mean field approximation and Gibbs sampling are viable alternatives to the computationally expensive exact algorithm.