## 510 Mathematik

Die Dissertation beschäftigt sich mit einer neuartigen Art von Branch-and-Bound Algorithmen, deren Unterschied zu klassischen Branch-and-Bound Algorithmen darin besteht, dass
das Branching durch die Addition von nicht-negativen Straftermen zur Zielfunktion erfolgt
anstatt durch das Hinzufügen weiterer Nebenbedingungen. Die Arbeit zeigt die theoretische Korrektheit des Algorithmusprinzips für verschiedene allgemeine Klassen von Problemen und evaluiert die Methode für verschiedene konkrete Problemklassen. Für diese Problemklassen, genauer Monotone und Nicht-Monotone Gemischtganzzahlige Lineare Komplementaritätsprobleme und Gemischtganzzahlige Lineare Probleme, präsentiert die Arbeit
verschiedene problemspezifische Verbesserungsmöglichkeiten und evaluiert diese numerisch.
Weiterhin vergleicht die Arbeit die neue Methode mit verschiedenen Benchmark-Methoden
mit größtenteils guten Ergebnissen und gibt einen Ausblick auf weitere Anwendungsgebiete
und zu beantwortende Forschungsfragen.

Data used for the purpose of machine learning are often erroneous. In this thesis, p-quasinorms (p<1) are employed as loss functions in order to increase the robustness of training algorithms for artificial neural networks. Numerical issues arising from these loss functions are addressed via enhanced optimization algorithms (proximal point methods; Frank-Wolfe methods) based on the (non-monotonic) Armijo-rule. Numerical experiments comprising 1100 test problems confirm the effectiveness of the approach. Depending on the parametrization, an average reduction of the absolute residuals of up to 64.6% is achieved (aggregated over 100 test problems).

Nonlocal operators are used in a wide variety of models and applications due to many natural phenomena being driven by nonlocal dynamics. Nonlocal operators are integral operators allowing for interactions between two distinct points in space. The nonlocal models investigated in this thesis involve kernels that are assumed to have a finite range of nonlocal interactions. Kernels of this type are used in nonlocal elasticity and convection-diffusion models as well as finance and image analysis. Also within the mathematical theory they arouse great interest, as they are asymptotically related to fractional and classical differential equations.
The results in this thesis can be grouped according to the following three aspects: modeling and analysis, discretization and optimization.
Mathematical models demonstrate their true usefulness when put into numerical practice. For computational purposes, it is important that the support of the kernel is clearly determined. Therefore nonlocal interactions are typically assumed to occur within an Euclidean ball of finite radius. In this thesis we consider more general interaction sets including norm induced balls as special cases and extend established results about well-posedness and asymptotic limits.
The discretization of integral equations is a challenging endeavor. Especially kernels which are truncated by Euclidean balls require carefully designed quadrature rules for the implementation of efficient finite element codes. In this thesis we investigate the computational benefits of polyhedral interaction sets as well as geometrically approximated interaction sets. In addition to that we outline the computational advantages of sufficiently structured problem settings.
Shape optimization methods have been proven useful for identifying interfaces in models governed by partial differential equations. Here we consider a class of shape optimization problems constrained by nonlocal equations which involve interface-dependent kernels. We derive the shape derivative associated to the nonlocal system model and solve the problem by established numerical techniques.

We consider a linear regression model for which we assume that some of the observed variables are irrelevant for the prediction. Including the wrong variables in the statistical model can either lead to the problem of having too little information to properly estimate the statistic of interest, or having too much information and consequently describing fictitious connections. This thesis considers discrete optimization to conduct a variable selection. In light of this, the subset selection regression method is analyzed. The approach gained a lot of interest in recent years due to its promising predictive performance. A major challenge associated with the subset selection regression is the computational difficulty. In this thesis, we propose several improvements for the efficiency of the method. Novel bounds on the coefficients of the subset selection regression are developed, which help to tighten the relaxation of the associated mixed-integer program, which relies on a Big-M formulation. Moreover, a novel mixed-integer linear formulation for the subset selection regression based on a bilevel optimization reformulation is proposed. Finally, it is shown that the perspective formulation of the subset selection regression is equivalent to a state-of-the-art binary formulation. We use this insight to develop novel bounds for the subset selection regression problem, which show to be highly effective in combination with the proposed linear formulation.
In the second part of this thesis, we examine the statistical conception of the subset selection regression and conclude that it is misaligned with its intention. The subset selection regression uses the training error to decide on which variables to select. The approach conducts the validation on the training data, which oftentimes is not a good estimate of the prediction error. Hence, it requires a predetermined cardinality bound. Instead, we propose to select variables with respect to the cross-validation value. The process is formulated as a mixed-integer program with the sparsity becoming subject of the optimization. Usually, a cross-validation is used to select the best model out of a few options. With the proposed program the best model out of all possible models is selected. Since the cross-validation is a much better estimate of the prediction error, the model can select the best sparsity itself.
The thesis is concluded with an extensive simulation study which provides evidence that discrete optimization can be used to produce highly valuable predictive models with the cross-validation subset selection regression almost always producing the best results.

Many combinatorial optimization problems on finite graphs can be formulated as conic convex programs, e.g. the stable set problem, the maximum clique problem or the maximum cut problem. Especially NP-hard problems can be written as copositive programs. In this case the complexity is moved entirely into the copositivity constraint.
Copositive programming is a quite new topic in optimization. It deals with optimization over the so-called copositive cone, a superset of the positive semidefinite cone, where the quadratic form x^T Ax has to be nonnegative for only the nonnegative vectors x. Its dual cone is the cone of completely positive matrices, which includes all matrices that can be decomposed as a sum of nonnegative symmetric vector-vector-products.
The related optimization problems are linear programs with matrix variables and cone constraints.
However, some optimization problems can be formulated as combinatorial problems on infinite graphs. For example, the kissing number problem can be formulated as a stable set problem on a circle.
In this thesis we will discuss how the theory of copositive optimization can be lifted up to infinite dimension. For some special cases we will give applications in combinatorial optimization.

A matrix A is called completely positive if there exists an entrywise nonnegative matrix B such that A = BB^T. These matrices can be used to obtain convex reformulations of for example nonconvex quadratic or combinatorial problems. One of the main problems with completely positive matrices is checking whether a given matrix is completely positive. This is known to be NP-hard in general. rnrnFor a given matrix completely positive matrix A, it is nontrivial to find a cp-factorization A=BB^T with nonnegative B since this factorization would provide a certificate for the matrix to be completely positive. But this factorization is not only important for the membership to the completely positive cone, it can also be used to recover the solution of the underlying quadratic or combinatorial problem. In addition, it is not a priori known how many columns are necessary to generate a cp-factorization for the given matrix. The minimal possible number of columns is called the cp-rank of A and so far it is still an open question how to derive the cp-rank for a given matrix. Some facts on completely positive matrices and the cp-rank will be given in Chapter 2. Moreover, in Chapter 6, we will see a factorization algorithm, which, for a given completely positive matrix A and a suitable starting point, computes the nonnegative factorization A=BB^T. The algorithm therefore returns a certificate for the matrix to be completely positive. As introduced in Chapter 3, the fundamental idea of the factorization algorithm is to start from an initial square factorization which is not necessarily entrywise nonnegative, and extend this factorization to a matrix for which the number of columns is greater than or equal to the cp-rank of A. Then it is the goal to transform this generated factorization into a cp-factorization. This problem can be formulated as a nonconvex feasibility problem, as shown in Section 4.1, and solved by a method which is based on alternating projections, as proven in Chapter 6. On the topic of alternating projections, a survey will be given in Chapter 5. Here we will see how to apply this technique to several types of sets like subspaces, convex sets, manifolds and semialgebraic sets. Furthermore, we will see some known facts on the convergence rate for alternating projections between these types of sets. Considering more than two sets yields the so called cyclic projections approach. Here some known facts for subspaces and convex sets will be shown. Moreover, we will see a new convergence result on cyclic projections among a sequence of manifolds in Section 5.4. In the context of cp-factorizations, a local convergence result for the introduced algorithm will be given. This result is based on the known convergence for alternating projections between semialgebraic sets. To obtain cp-facrorizations with this first method, it is necessary to solve a second order cone problem in every projection step, which is very costly. Therefore, in Section 6.2, we will see an additional heuristic extension, which improves the numerical performance of the algorithm. Extensive numerical tests in Chapter 7 will show that the factorization method is very fast in most instances. In addition, we will see how to derive a certificate for the matrix to be an element of the interior of the completely positive cone. As a further application, this method can be extended to find a symmetric nonnegative matrix factorization, where we consider an additional low-rank constraint. Here again, the method to derive factorizations for completely positive matrices can be used, albeit with some further adjustments, introduced in Section 8.1. Moreover, we will see that even for the general case of deriving a nonnegative matrix factorization for a given rectangular matrix A, the key aspects of the completely positive factorization approach can be used. To this end, it becomes necessary to extend the idea of finding a completely positive factorization such that it can be used for rectangular matrices. This yields an applicable algorithm for nonnegative matrix factorization in Section 8.2. Numerical results for this approach will suggest that the presented algorithms and techniques to obtain completely positive matrix factorizations can be extended to general nonnegative factorization problems.

Shape optimization is of interest in many fields of application. In particular, shape optimization problems arise frequently in technological processes which are modelled by partial differential equations (PDEs). In a lot of practical circumstances, the shape under investigation is parametrized by a finite number of parameters, which, on the one hand, allows the application of standard optimization approaches, but, on the other hand, unnecessarily limits the space of reachable shapes. Shape calculus presents a way to circumvent this dilemma. However, so far shape optimization based on shape calculus is mainly performed using gradient descent methods. One reason for this is the lack of symmetry of second order shape derivatives or shape Hessians. A major difference between shape optimization and the standard PDE constrained optimization framework is the lack of a linear space structure on shape spaces. If one cannot use a linear space structure, then the next best structure is a Riemannian manifold structure, in which one works with Riemannian shape Hessians. They possess the often sought property of symmetry, characterize well-posedness of optimization problems and define sufficient optimality conditions. In general, shape Hessians are used to accelerate gradient-based shape optimization methods. This thesis deals with shape optimization problems constrained by PDEs and embeds these problems in the framework of optimization on Riemannian manifolds to provide efficient techniques for PDE constrained shape optimization problems on shape spaces. A Lagrange-Newton and a quasi-Newton technique in shape spaces for PDE constrained shape optimization problems are formulated. These techniques are based on the Hadamard-form of shape derivatives, i.e., on the form of integrals over the surface of the shape under investigation. It is often a very tedious, not to say painful, process to derive such surface expressions. Along the way, volume formulations in the form of integrals over the entire domain appear as an intermediate step. This thesis couples volume integral formulations of shape derivatives with optimization strategies on shape spaces in order to establish efficient shape algorithms reducing analytical effort and programming work. In this context, a novel shape space is proposed.

This work investigates the industrial applicability of graphics and stream processors in the field of fluid simulations. For this purpose, an explicit Runge-Kutta discontinuous Galerkin method in arbitrarily high order is implemented completely for the hardware architecture of GPUs. The same functionality is simultaneously realized for CPUs and compared to GPUs. Explicit time steppings as well as established implicit methods are under consideration for the CPU. This work aims at the simulation of inviscid, transsonic flows over the ONERA M6 wing. The discontinuities which typically arise in hyperbolic equations are treated with an artificial viscosity approach. It is further investigated how this approach fits into the explicit time stepping and works together with the special architecture of the GPU. Since the treatment of artificial viscosity is close to the simulation of the Navier-Stokes equations, it is reviewed how GPU-accelerated methods could be applied for computing viscous flows. This work is based on a nodal discontinuous Galerkin approach for linear hyperbolic problems. Here, it is extended to non-linear problems, which makes the application of numerical quadrature obligatory. Moreover, the representation of complex geometries is realized using isoparametric mappings. Higher order methods are typically very sensitive with respect to boundaries which are not properly resolved. For this purpose, an approach is presented which fits straight-sided DG meshes to curved geometries which are described by NURBS surfaces. The mesh is modeled as an elastic body and deformed according to the solution of closest point problems in order to minimize the gap to the original spline surface. The sensitivity with respect to geometry representations is reviewed in the end of this work in the context of shape optimization. Here, the aerodynamic drag of the ONERA M6 wing is minimized according to the shape gradient which is implicitly smoothed within the mesh deformation approach. In this context a comparison to the classical Laplace-Beltrami operator is made in a Stokes flow situation.

Copositive programming is concerned with the problem of optimizing a linear function over the copositive cone, or its dual, the completely positive cone. It is an active field of research and has received a growing amount of attention in recent years. This is because many combinatorial as well as quadratic problems can be formulated as copositive optimization problems. The complexity of these problems is then moved entirely to the cone constraint, showing that general copositive programs are hard to solve. A better understanding of the copositive and the completely positive cone can therefore help in solving (certain classes of) quadratic problems. In this thesis, several aspects of copositive programming are considered. We start by studying the problem of computing the projection of a given matrix onto the copositive and the completely positive cone. These projections can be used to compute factorizations of completely positive matrices. As a second application, we use them to construct cutting planes to separate a matrix from the completely positive cone. Besides the cuts based on copositive projections, we will study another approach to separate a triangle-free doubly nonnegative matrix from the completely positive cone. A special focus is on copositive and completely positive programs that arise as reformulations of quadratic optimization problems. Among those we start by studying the standard quadratic optimization problem. We will show that for several classes of objective functions, the relaxation resulting from replacing the copositive or the completely positive cone in the conic reformulation by a tractable cone is exact. Based on these results, we develop two algorithms for solving standard quadratic optimization problems and discuss numerical results. The methods presented cannot immediately be adapted to general quadratic optimization problems. This is illustrated with examples.

In der modernen Survey-Statistik treten immer häufifiger Optimierungsprobleme auf, die es zu lösen gilt. Diese sind oft von hoher Dimension und Simulationsstudien erfordern das mehrmalige Lösen dieser Optimierungsprobleme. Um dies in angemessener Zeit durchführen zu können, sind spezielle Algorithmen und Lösungsansätze erforderlich, welche in dieser Arbeit entwickelt und untersucht werden. Bei den Optimierungsproblemen handelt es sich zum einen um Allokationsprobleme zur Bestimmung optimaler Teilstichprobenumfänge. Hierbei werden neben auf einem Nullstellenproblem basierende, stetige Lösungsmethoden auch ganzzahlige, auf der Greedy-Idee basierende Lösungsmethoden untersucht und die sich ergebenden Optimallösungen miteinander verglichen.Zum anderen beschäftigt sich diese Arbeit mit verschiedenen Kalibrierungsproblemen. Hierzu wird ein alternativer Lösungsansatz zu den bisher praktizierten Methoden vorgestellt. Dieser macht das Lösen eines nichtglatten Nullstellenproblemes erforderlich, was mittels desrnnichtglatten Newton Verfahrens erfolgt. Im Zusammenhang mit nichtglatten Optimierungsalgorithmen spielt die Schrittweitensteuerung eine große Rolle. Hierzu wird ein allgemeiner Ansatz zur nichtmonotonen Schrittweitensteuerung bei Bouligand-differenzierbaren Funktionen betrachtet. Neben der klassischen Kalibrierung wird ferner ein Kalibrierungsproblem zur kohärenten Small Area Schätzung unter relaxierten Nebenbedingungen und zusätzlicher Beschränkung der Variation der Designgewichte betrachtet. Dieses Problem lässt sich in ein hochdimensionales quadratisches Optimierungsproblem umwandeln, welches die Verwendung von Lösern für dünn besetzte Optimierungsprobleme erfordert.Die in dieser Arbeit betrachteten numerischen Probleme können beispielsweise bei Zensen auftreten. In diesem Zusammenhang werden die vorgestellten Ansätze abschließend in Simulationsstudien auf eine mögliche Anwendung auf den Zensus 2011 untersucht, die im Rahmen des Zensus-Stichprobenforschungsprojektes untersucht wurden.