A planar Penning trap

In this thesis I present theoretical and experimental results concern- ing the operation and properties of a new kind of Penning trap, the planar trap. It consists of circular electrodes printed on an isolating surface, with an homogeneous magnetic field pointing perpendicular to that surface. The motivation of such geometry is to be found in the construction of an array of planar traps for quantum informa- tional purposes. The open access to radiation of this geometry, and the long coherence times expected for Penning traps, make the planar trap a good candidate for quantum computation. Several proposals for quantum 2-qubit interactions are studied and estimates for their rates are given. An expression for the electrostatic potential is presented, and its fea- tures exposed. A detailed study of the anharmonicity of the potential is given theoretically and is later demonstrated by experiment and numerical simulations, showing good agreement. Size scalability of this trap has been studied by replacing the original planar trap by a trap twice smaller in the experimental setup. This substitution shows no scale effect apart from those expected for the scaling of the parameters of the trap. A smaller lifetime for trapped electrons is seen for this smaller trap, but is clearly matched to a bigger misalignment of the trap’s surface and the magnetic field, due to its more difficult hand manipulation. I also give a hint that this trap may be of help in studying non-linear dynamics for a sextupolarly perturbed Penning trap.

Quantum effects and dynamics in hydrogen-bonded systems: a first-principles approach to spectroscopic experiments

Computer simulations have become an important tool in physics. Especially systems in the solid state have been investigated extensively with the help of modern computational methods. This thesis focuses on the simulation of hydrogen-bonded systems, using quantum chemical methods combined with molecular dynamics (MD) simulations. MD simulations are carried out for investigating the energetics and structure of a system under conditions that include physical parameters such as temperature and pressure. Ab initio quantum chemical methods have proven to be capable of predicting spectroscopic quantities. The combination of these two features still represents a methodological challenge. Furthermore, conventional MD simulations consider the nuclei as classical particles. Not only motional effects, but also the quantum nature of the nuclei are expected to influence the properties of a molecular system. This work aims at a more realistic description of properties that are accessible via NMR experiments. With the help of the path integral formalism the quantum nature of the nuclei has been incorporated and its influence on the NMR parameters explored. The effect on both the NMR chemical shift and the Nuclear Quadrupole Coupling Constants (NQCC) is presented for intra- and intermolecular hydrogen bonds. The second part of this thesis presents the computation of electric field gradients within the Gaussian and Augmented Plane Waves (GAPW) framework, that allows for all-electron calculations in periodic systems. This recent development improves the accuracy of many calculations compared to the pseudopotential approximation, which treats the core electrons as part of an effective potential. In combination with MD simulations of water, the NMR longitudinal relaxation times for 17O and 2H have been obtained. The results show a considerable agreement with the experiment. Finally, an implementation of the calculation of the stress tensor into the quantum chemical program suite CP2K is presented. This enables MD simulations under constant pressure conditions, which is demonstrated with a series of liquid water simulations, that sheds light on the influence of the exchange-correlation functional used on the density of the simulated liquid.