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.

On Solution Sets of Information Inequalities

We investigate solution sets of a special kind of linear inequality systems. In particular, we derive characterizations of these sets in terms of minimal solution sets. The studied inequalities emerge as information inequalities in the context of Bayesian networks. This allows to deduce important properties of Bayesian networks, which is important within causal inference.

The social dimension: a neglected policy item in the Bologna Process

Since its beginning in 1999, the Bologna Process has influenced various aspects of higher education in its member countries, e.g., degree structures, mobility, lifelong learning, social dimension and quality assurance. The social dimension creates the focus of this research. The social dimension entered the Bologna Process agenda in 2001. Despite a decade of reforms, it somehow remained as a vague element and received low scholarly attention. This research addresses to this gap. Firstly, different meanings of the social dimension according to the major European policy actors are analysed. Unfolding the understandings of the actors revealed that the social dimension is mostly understood in terms reflecting the diversity of population on the student body accessing to, progressing in and completing higher education, with a special concern on the underrepresented groups. However, it is not possible to observe a similar commonality concerning the actual policy measures to achieve this goal. Divergence occurs with respect to the addressed underrepresented groups, i.e., all underrepresented groups or people without formal qualifications and mature learners, and the values and institutional interests traditionally promoted by these actors. Secondly, the dissertation discusses the reflection of this social dimension understanding at the national level by looking at cases of Finland, Germany and Turkey. The in-depth analyses show an awareness of the social dimension among most of the national Bologna Process actors and a common understanding of the social dimension goals. However, this understanding has not triggered action in any of the countries. The countries acted on areas which they defined problematic before the Bologna Process. Finally, based on these findings the dissertation discusses the social dimension as a policy item that managed to get into the Bologna Process agenda, but neither grew into an implementable policy, nor drop out of it. To this aim, it makes use of the multiple streams framework and explains the low agenda status social dimension with: i. the lack of a pressing problem definition: the lack of clearly defined indicators and a comprehensive monitoring system, ii. the lack of a viable solution alternative: the proposal of developing national strategies and action plans closed the way to develop generic guidelines for the social dimension to be translated into national policy processes, iii. low political perceptivity: the recent trends opt for increasing efficiency, excellence and exclusiveness discourses rather than ensuring equality and inclusiveness iv. high constraints: the social dimension by definition requires more public funding which is less appreciated and strategic constraints of the actors in allocating their resources v. the type of policy entrepreneur: the social dimension is promoted by an international stakeholder, the European Students’ Union, instead of the ministers responsible for higher education The social dimension remains a policy item in the Bologna Process which is noble enough to agree but not urgent enough to act on.