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In this thesis we consider a reactive transport model with precipitation dissolution reactions from the geosciences. It consists of PDEs, ODEs, algebraic equations (AEs) and complementary conditions (CCs). After discretization of this model we get a huge nonlinear and nonsmooth equation system. We tackle this system with the semismooth Newton method introduced by Qi and Sun. The focus of this thesis is on the application and convergence of this algorithm. We proof that this algorithm is well defined for this problem and local even quadratic convergent for a BD-regular solution. We also deal with the arising linear equation systems, which are large and sparse, and how they can be solved efficiently. An integral part of this investigation is the boundedness of a certain matrix-valued function, which is shown in a separate chapter. As a side quest we study how extremal eigenvalues (and singular values) of certain PDE-operators, which are involved in our discretized model, can be estimated accurately.
This thesis is concerned with numerical methods for solving nonlinear and mixed complementarity problems. Such problems arise from a variety of applications such as equilibria models of economics, contact and structural mechanics problems, obstacle problems, discrete-time optimal control problems etc. In this thesis we present a new formulation of nonlinear and mixed complementarity problems based on the Fischer-Burmeister function approach. Unlike traditional reformulations, our approach leads to an over-determined system of nonlinear equations. This has the advantage that certain drawbacks of the Fischer-Burmeister approach are avoided. Among other favorable properties of the new formulation, the natural merit function turns out to be differentiable. To solve the arising over-determined system we use a nonsmooth damped Levenberg-Marquardt-type method and investigate its convergence properties. Under mild assumptions, it can be shown that the global and local fast convergence results are similar to some of the better equation-based method. Moreover, the new method turns out to be significantly more robust than the corresponding equation-based method. For the case of large complementarity problems, however, the performance of this method suffers from the need for solving the arising linear least squares problem exactly at each iteration. Therefore, we suggest a modified version which allows inexact solutions of the least squares problems by using an appropriate iterative solver. Under certain assumptions, the favorable convergence properties of the original method are preserved. As an alternative method for mixed complementarity problems, we consider a box constrained least squares formulation along with a projected Levenberg-Marquardt-type method. To globalize this method, trust region strategies are proposed. Several ingredients are used to improve this approach: affine scaling matrices and multi-dimensional filter techniques. Global convergence results as well as local superlinear/quadratic convergence are shown under appropriate assumptions. Combining the advantages of the new methods, a new software for solving mixed complementarity problems is presented.