Multireference configuration interaction treatment of excited-state electron correlation in periodic systems: the band structure of trans-polyacetylene

A systematic method to account for electron correlation in periodic systems which can predict quantitatively correct band structures of non-conducting solids from first principles is presented. Using localized Hartree-Fock orbitals (both occupied and virtual ones), an effective Hamiltonian is built up whose matrix elements can easily be transferred from finite to infinite systems. To describe the correlation effects wave-function-based multireference configuration interaction (MRCI) calculations with singly and doubly excited configurations are performed. This way it is possible to generate, both, valence and conduction bands with all correlation effects taken into account. Trans-polyacetylene is chosen as a test system.Comment: 9 pages, 2 figures, submitted to Chem. Phys. Let

Nonlinear pseudospin dynamics of exciton polaritons in semiconductor microcavity

Semiconductor microcavities offer the possibility to enhance the interaction between cavity photons and elementary excitations of the semiconductor. The excitations considered here are excitons, bound states of electrons and holes. The coherent interaction between these excitons and photons leads to the formation of quasiparticles called exciton-polaritons. The respective interaction regime is termed strong coupling regime. Exciton-polaritons inherit properties from both their photonic and their electronic component. A typical property inherited from the excitons is the spin. The scope of this thesis is twofold. On the one hand, the general properties of exciton-polaritons are studied theoretically. On the other hand, the influence of the exciton spin is analyzed. Several effects and tools known from nonlinear dynamics such as pattern formation, cavity solitons, domain walls, perturbation theory, and bifurcation theory are used in order to highlight these properties. The findings of this thesis expand the knowledge about the theoretical foundations of polariton physics. This may pave the way to potential application of semiconductor microcavities as all-optical information processing and storage devices

From a local Green function to molecular charge transport

A local-orbital based ab initio approach to obtain the Green function for large heterogeneous systems is developed. First a Green function formalism is introduced based on exact diagonalization. Then the self energy is constructed from an incremental scheme, rendering the procedure feasible, while at the same time physical insight into different local correlation contributions is obtained. Subsequently the Green function is used in the frame of the Landauer theory and the wide band approximation to calculate the electronic transmission coefficient across molecular junctions. The theory is applied to meta- and para-ditholbenzene linked to gold electrodes and various correlation contributions are analyzed

Zur Flora des Meßtischblattes Sangerhausen (4533)

Der Botanische Arbeitskreis Nordharz e.V. 1) führte vom 10.-11.8.1996 eine Kartierungsexkursion in das Gebiet um Sangerhausen durch2). Zum Zeitpunkt der Exkursionsvorbereitung war kein Kartierer im Rahmen der laufenden Sachsen-Anhalt-Kartierung in diesem Meßtischblatt tätig. Ziel war daher die Erfassung des Grundbestandes in den vier Quadranten. Die erste Augusthälfte wurde gewählt, um mit den Sommer- und Spätsommeraspekten ein möglichst breites Artenspektrum erschließen zu können. Allein der Frühjahrsaspekt blieb damit unberücksichtigt. Im nachfolgenden wird über bemerkenswerte Pflanzenfunde berichtet, sowohl Neufunde gegenüber dem Kenntnisstand, der die Grundlage für den Florenatlas der neuen Bundesländer bildete3), als auch Bestätigungen seltener und überregional bedeutsamer Artenvorkommen. Alle Funde beziehen sich, wenn nicht anders angegeben, auf das Meßtischblatt 4533, so daß den Fundorten nur die Quadrantennummer vorangestellt wird

Sleep and Health-Related Characteristics among Adolescents during COVID-19: An Update

Two opposing effects on adolescents' health during COVID-19 lockdown have been described: A beneficial one due to longer sleep times during school closures and a detrimental one of psychological distress. This study investigated how sleep and health changed in the course of the pandemic when schools were open again. Overall, 12,238 adolescents in Switzerland participated in three cross-sectional online surveys: In 2017 under regular conditions (control group), during pandemic school closures in 2020 (closure group), and in 2021 still under pandemic conditions, but schools were open again (postclosure group). Sleep behavior and health-related characteristics (health-related quality of life; caffeine, alcohol, and nicotine use) in all three groups and depressive symptoms in the closure and postclosure groups were assessed. The sleep period on school days was longer in the closure group (median 9.00 h, interquartile range 8.25-9.75) and similar in the postclosure (7.92, 7.00-8.50) compared to the control group (7.75, 7.08-8.33). Health-related characteristics were better during school closures and similar to worse in the postclosure compared to the control group. Depressive symptom levels were higher in the postclosure than in the closure group. Therefore, beneficial effects were specific to school closures and adolescents' psychological distress increased over the course of the pandemic

Teachers' preference for later school start times

Early morning school start times conflict with biologically determined sleep phase preference and thus contribute to common sleep deficits. This conflict is most pronounced in adolescents, and numerous studies have confirmed that later school start times are beneficial for their sleep and health. However, the conflict continues to exist beyond adolescence and, accordingly, also teachers might benefit from later school start times, but this has gained little attention so far. Importantly, teachers' resistance to delay school start time is one of the key barriers for a successful implementation and, therefore, teachers' school start time preferences and influencing factors are important to consider. To this end, we conducted an online survey. Teachers (n = 694, 56.1% female) from 17 high schools in Zurich, Switzerland, participated in the study. They indicated their school start time preference. In addition, four predictor blocks were assessed: sociodemographic, school-/work-related, and sleep characteristics, as well as teachers' perception of students in the first morning lesson. Mixed models were applied to predict the preference. The majority (51%) endorsed later school start times (median preferred delay 25.2 min). School start time, sleep characteristics and perception of students in the first morning lesson were significant predictors for the preference. Thus, teachers with more misaligned sleep and higher awareness for students' issues in the early morning were more likely to report a preference. This suggests psychoeducation about sleep biology throughout life span to be an effective measure to increase teachers' support to delay school start time, especially because also they themselves are likely to benefit from later school start times