Modellfehler und Greensche Funktionen in der Statik

Die vorliegende Arbeit befasst sich mit den Fehlern, die bei der Berechnung von Tragstrukturen auftreten können, dem Diskretisierungs- und dem Modellfehler. Ein zentrales Werkzeug für die Betrachtung des lokalen Fehlers in einer FE-Berechnung sind die Greenschen Funktionen, die auch in anderen Bereichen der Statik, wie man zeigen kann, eine tragende Rolle spielen. Um den richtigen Einsatz der Greenschen Funktion mit der FE-Technik sicherzustellen, werden deren Eigenschaften und die konsistente Generierung aufgezeigt. Mit dem vorgestellten Verfahren, der Lagrange-Methode, wird es möglich auch für nichtlineare Probleme eine Greensche Funktion zu ermitteln. Eine logische Konsequenz aus diesen Betrachtungen ist die Verbesserung der Einflussfunktion durch Verwendung von Grundlösungen. Die Greensche Funktion wird dabei in die Grundlösung und einen regulären Anteil, welcher mittels FE-Technik bestimmt wird, aufgespalten. Mit dieser Methode, hier angewandt auf die Kirchhoff-Platte, erhält man deutlich genauere Ergebnisse als mit der FE-Methode bei einem vergleichbaren Rechenaufwand, wie die numerischen Untersuchungen zeigen. Die Lagrange-Methode bietet einen generellen Zugang zur zweiten Fehlerart, dem Modellfehler, und kann für lineare und nichtlineare Probleme angewandt werden. Auch hierbei übernimmt die Greensche Funktion wieder eine tragende Rolle, um die Auswirkungen von Parameteränderungen auf ausgewählte Zielgrößen betrachten zu können.

Numerical Methods for the Unsteady Compressible Navier-Stokes Equations

We consider numerical methods for the compressible time dependent Navier-Stokes equations, discussing the spatial discretization by Finite Volume and Discontinuous Galerkin methods, the time integration by time adaptive implicit Runge-Kutta and Rosenbrock methods and the solution of the appearing nonlinear and linear equations systems by preconditioned Jacobian-Free Newton-Krylov, as well as Multigrid methods. As applications, thermal Fluid structure interaction and other unsteady flow problems are considered. The text is aimed at both mathematicians and engineers.

Relativistic LCAO with Minimax Principle and New Balanced Basis Sets

Relativistic density functional theory is widely applied in molecular calculations with heavy atoms, where relativistic and correlation effects are on the same footing. Variational stability of the Dirac Hamiltonian is a very important field of research from the beginning of relativistic molecular calculations on, among efforts for accuracy, efficiency, and density functional formulation, etc. Approximations of one- or two-component methods and searching for suitable basis sets are two major means for good projection power against the negative continuum. The minimax two-component spinor linear combination of atomic orbitals (LCAO) is applied in the present work for both light and super-heavy one-electron systems, providing good approximations in the whole energy spectrum, being close to the benchmark minimax finite element method (FEM) values and without spurious and contaminated states, in contrast to the presence of these artifacts in the traditional four-component spinor LCAO. The variational stability assures that minimax LCAO is bounded from below. New balanced basis sets, kinetic and potential defect balanced (TVDB), following the minimax idea, are applied with the Dirac Hamiltonian. Its performance in the same super-heavy one-electron quasi-molecules shows also very good projection capability against variational collapse, as the minimax LCAO is taken as the best projection to compare with. The TVDB method has twice as many basis coefficients as four-component spinor LCAO, which becomes now linear and overcomes the disadvantage of great time-consumption in the minimax method. The calculation with both the TVDB method and the traditional LCAO method for the dimers with elements in group 11 of the periodic table investigates their difference. New bigger basis sets are constructed than in previous research, achieving high accuracy within the functionals involved. Their difference in total energy is much smaller than the basis incompleteness error, showing that the traditional four-spinor LCAO keeps enough projection power from the numerical atomic orbitals and is suitable in research on relativistic quantum chemistry. In scattering investigations for the same comparison purpose, the failure of the traditional LCAO method of providing a stable spectrum with increasing size of basis sets is contrasted to the TVDB method, which contains no spurious states already without pre-orthogonalization of basis sets. Keeping the same conditions including the accuracy of matrix elements shows that the variational instability prevails over the linear dependence of the basis sets. The success of the TVDB method manifests its capability not only in relativistic quantum chemistry but also for scattering and under the influence of strong external electronic and magnetic fields. The good accuracy in total energy with large basis sets and the good projection property encourage wider research on different molecules, with better functionals, and on small effects.