Excitonic properties of transition metal oxide perovskites and workflow automatization of GW schemes

The Many-Body-Perturbation Theory approach is among the most successful theoretical frameworks for the study of excited state properties. It allows to describe the excitonic interactions, which play a fundamental role in the optical response of insulators and semiconductors. The first part of the thesis focuses on the study of the quasiparticle, optical and excitonic properties of \textit{bulk} Transition Metal Oxide (TMO) perovskites using a G$_0$W$_0$+Bethe Salpeter Equation (BSE) approach. A representative set of 14 compounds has been selected, including 3d, 4d and 5d perovskites. An approximation of the BSE scheme, based on an analytic diagonal expression for the inverse dielectric function, is used to compute the exciton binding energies and is carefully bench-marked against the standard BSE results. In 2019 an important breakthrough has been achieved with the synthesis of ultrathin SrTiO3 films down to the monolayer limit. This allows us to explore how the quasiparticle and optical properties of SrTiO3 evolve from the bulk to the two-dimensional limit. The electronic structure is computed with G0W0 approach: we prove that the inclusion of the off-diagonal self-energy terms is required to avoid non-physical band dispersions. The excitonic properties are investigated beyond the optical limit at finite momenta. Lastly a study of the under pressure optical response of the topological nodal line semimetal ZrSiS is presented, in conjunction with the experimental results from the group of Prof. Dr. Kuntscher of the Augsburg University. The second part of the thesis discusses the implementation of a workflow to automate G$_0$W$_0$ and BSE calculations with the VASP software. The workflow adopts a convergence scheme based on an explicit basis-extrapolation approach [J. Klimeš \textit{et al.}, Phys. Rev.B 90, 075125 (2014)] which allows to reduce the number of intermediate calculations required to reach convergence and to explicit estimate the error associated to the basis-set truncation.

Analyzing convergence of Agricultural and Rural Areas in the Enlarged EU: The case of Hungary

The fall of the Berlin Wall opened the way for a reform path – the transition process – which accompanied ten former Socialist countries in Central and South Eastern Europe to knock at the EU doors. By the way, at the time of the EU membership several economic and structural weaknesses remained. A tendency towards convergence between the new Member States (NMS) and the EU average income level emerged, together with a spread of inequality at the sub-regional level, mainly driven by the backwardness of the agricultural and rural areas. Several progresses were made in evaluating the policies for rural areas, but a shared definition of rurality is still missing. Numerous indicators were calculated for assessing the effectiveness of the Common Agricultural Policy and Rural Development Policy. Previous analysis on the Central and Eastern European countries found that the characteristics of the most backward areas were insufficiently addressed by the policies enacted; the low data availability and accountability at a sub-regional level, and the deficiencies in institutional planning and implementation represented an obstacle for targeting policies and payments. The next pages aim at providing a basis for understanding the connections between the peculiarities of the transition process, the current development performance of NMS and the EU role, with particular attention to the agricultural and rural areas. Applying a mixed methodological approach (multivariate statistics, non-parametric methods, spatial econometrics), this study contributes to the identification of rural areas and to the analysis of the changes occurred during the EU membership in Hungary, assessing the effect of CAP introduction and its contribution to the convergence of the Hungarian agricultural and rural. The author believes that more targeted – and therefore efficient – policies for agricultural and rural areas require a deeper knowledge of their structural and dynamic characteristics.

Spatial Disparity and Dynamic Trajectory of Convergence in China: Construction and Application of a Composite Index of Regional Development

China is a large country characterized by remarkable growth and distinct regional diversity. Spatial disparity has always been a hot issue since China has been struggling to follow a balanced growth path but still confronting with unprecedented pressures and challenges. To better understand the inequality level benchmarking spatial distributions of Chinese provinces and municipalities and estimate dynamic trajectory of sustainable development in China, I constructed the Composite Index of Regional Development (CIRD) with five sub pillars/dimensions involving Macroeconomic Index (MEI), Science and Innovation Index (SCI), Environmental Sustainability Index (ESI), Human Capital Index (HCI) and Public Facilities Index (PFI), endeavoring to cover various fields of regional socioeconomic development. Ranking reports on the five sub dimensions and aggregated CIRD were provided in order to better measure the developmental degrees of 31 or 30 Chinese provinces and municipalities over 13 years from 1998 to 2010 as the time interval of three “Five-year Plans”. Further empirical applications of this CIRD focused on clustering and convergence estimation, attempting to fill up the gap in quantifying the developmental levels of regional comprehensive socioeconomics and estimating the dynamic convergence trajectory of regional sustainable development in a long run. Four clusters were benchmarked geographically-oriented in the map on the basis of cluster analysis, and club-convergence was observed in the Chinese provinces and municipalities based on stochastic kernel density estimation.