High resolution experiments on strong-field ionization of atoms and molecules: test of tunneling theory, the role of doubly excited states, and channel-selective electron spectra

In this thesis, the ionization of atoms and small molecules in strong laser fields is experimentally studied by utilization of a reaction microscope. The fundamental process of tunnel ionization in strong laser fields is subject of investigation in a pump-probe experiment with ultrashort laser pulses. A coherent superposition of electronic states in singly charged argon ions is created within the first, and subsequently tunnel-ionized with the second pulse. This gives access to state-selective information about the tunneling process and allows to test common models. Moreover, the ionization of krypton and argon at different wavelengths is studied, from the multiphoton to the tunneling regime. The population of autoionizing doubly excited states in the laser fields is proven and a possible connection to the wellknown dielectronic recombination processes is discussed. The wavelength-dependent investigations are furthermore extended to molecular hydrogen. In addition to ionization, this system might undergo different dissociative processes. Channel-selective electron momentum distributions are presented and compared to each other

Magnetophononics: ultrafast spin control through the lattice

Using a combination of first-principles and magnetization-dynamics calculations, we study the effect of the intense optical excitation of phonons on the magnetic behavior in insulating magnetic materials. Taking the prototypical magnetoelectric \CrO\ as our model system, we show that excitation of a polar mode at 17 THz causes a pronounced modification of the magnetic exchange interactions through a change in the average Cr-Cr distance. In particular, the quasi-static deformation induced by nonlinear phononic coupling yields a structure with a modified magnetic state, which persists for the duration of the phonon excitation. In addition, our time-dependent magnetization dynamics computations show that systematic modulation of the magnetic exchange interaction by the phonon excitation modifies the magnetization dynamics. This temporal modulation of the magnetic exchange interaction strengths using phonons provides a new route to creating non-equilibrium magnetic states and suggests new avenues for fast manipulation of spin arrangements and dynamics.Comment: 11 pages with 7 figure

More Bang for Your Buck: Improved use of GPU Nodes for GROMACS 2018

We identify hardware that is optimal to produce molecular dynamics trajectories on Linux compute clusters with the GROMACS 2018 simulation package. Therefore, we benchmark the GROMACS performance on a diverse set of compute nodes and relate it to the costs of the nodes, which may include their lifetime costs for energy and cooling. In agreement with our earlier investigation using GROMACS 4.6 on hardware of 2014, the performance to price ratio of consumer GPU nodes is considerably higher than that of CPU nodes. However, with GROMACS 2018, the optimal CPU to GPU processing power balance has shifted even more towards the GPU. Hence, nodes optimized for GROMACS 2018 and later versions enable a significantly higher performance to price ratio than nodes optimized for older GROMACS versions. Moreover, the shift towards GPU processing allows to cheaply upgrade old nodes with recent GPUs, yielding essentially the same performance as comparable brand-new hardware.Comment: 41 pages, 13 figures, 4 tables. This updated version includes the following improvements: - most notably, added benchmarks for two coarse grain MARTINI systems VES and BIG, resulting in a new Figure 13 - fixed typos - made text clearer in some places - added two more benchmarks for MEM and RIB systems (E3-1240v6 + RTX 2080 / 2080Ti

Best bang for your buck: GPU nodes for GROMACS biomolecular simulations

The molecular dynamics simulation package GROMACS runs efficiently on a wide variety of hardware from commodity workstations to high performance computing clusters. Hardware features are well exploited with a combination of SIMD, multi-threading, and MPI-based SPMD/MPMD parallelism, while GPUs can be used as accelerators to compute interactions offloaded from the CPU. Here we evaluate which hardware produces trajectories with GROMACS 4.6 or 5.0 in the most economical way. We have assembled and benchmarked compute nodes with various CPU/GPU combinations to identify optimal compositions in terms of raw trajectory production rate, performance-to-price ratio, energy efficiency, and several other criteria. Though hardware prices are naturally subject to trends and fluctuations, general tendencies are clearly visible. Adding any type of GPU significantly boosts a node's simulation performance. For inexpensive consumer-class GPUs this improvement equally reflects in the performance-to-price ratio. Although memory issues in consumer-class GPUs could pass unnoticed since these cards do not support ECC memory, unreliable GPUs can be sorted out with memory checking tools. Apart from the obvious determinants for cost-efficiency like hardware expenses and raw performance, the energy consumption of a node is a major cost factor. Over the typical hardware lifetime until replacement of a few years, the costs for electrical power and cooling can become larger than the costs of the hardware itself. Taking that into account, nodes with a well-balanced ratio of CPU and consumer-class GPU resources produce the maximum amount of GROMACS trajectory over their lifetime

Piezoelectric control of the magnetic anisotropy via interface strain coupling in a composite multiferroic structure

We investigate theoretically the magnetic dynamics in a ferroelectric/ferromagnetic heterostructure coupled via strain-mediated magnetoelectric interaction. We predict an electric field-induced magnetic switching in the plane perpendicular to the magneto-crystalline easy axis, and trace this effect back to the piezoelectric control of the magnetoelastic coupling. We also investigate the magnetic remanence and the electric coercivity

Human dietary exposure to dioxins and dioxin-like PCBs through the consumption of Atlantic herring from fishing areas in the Norwegian Sea and Baltic Sea

The concentrations of dioxins [polychlorinated dibenzo-p-dioxins (PCDDs) and polychlorinated dibenzofurans (PCDFs)], and dioxin-like polychlorinated biphenyls (DL-PCBs) in Atlantic herring depend on the fishing area. These substances originate from various anthropogenic sources and accumulate in the environment and in food. The influence of country-specific contaminant concentrations on human dietary exposure was studied exemplary for herring to show the influence of fish origin. PCDD/F and DL-PCB concentrations in herring from the Norwegian Sea and the Baltic Sea were combined with country-specific herring consumption. Herring concentrations showed geographical variation. For herring consumers, the 50th percentile dietary exposure to the total sum of PCDD/Fs and DL-PCBs amounted to 1.2 and 8.9 pg WHO-2005-TEQ/kg BW/week for Norway and Germany, respectively. The different exposure was mainly related to higher concentrations in herring from the Baltic Sea, rather than in herring from the Norwegian Sea. If contaminant concentrations are influenced by geographical origin, this should be integrated into the dietary exposure assessments. For herring, relevant fishing areas should be integrated into the sampling strategy to generate concentration data. The usage of country-specific data could refine exposure assessments.publishedVersio

The modelling cycle for collective animal behaviour

Collective animal behaviour is the study of how interactions between individuals produce group level patterns, and why these interactions have evolved. This study has proved itself uniquely interdisciplinary, involving physicists, mathematicians, engineers as well as biologists. Almost all experimental work in this area is related directly or indirectly to mathematical models, with regular movement back and forth between models, experimental data and statistical fitting. In this paper, we describe how the modelling cycle works in the study of collective animal behaviour. We classify studies as addressing questions at different levels or linking different levels, i.e. as local, local to global, global to local or global. We also describe three distinct approaches—theory-driven, data-driven and model selection—to these questions. We show, with reference to our own research on species across different taxa, how we move between these different levels of description and how these various approaches can be applied to link levels together