Mathematisch-Naturwissenschaftliche Fakultät

Institut für Physik

Fachgebiet: Theoretische Physik

Betreuer: Prof. Dr. Ronald Redmer

André Kietzmann
(e-mail: )

Quantum Molecular Dynamics Simulations for Dense Fluids

The method of Quantum molecular dynamics (QMD) simulations was used to describe warm, dense fluids. First, thermal expanded, fluid alkali metalls were investigated. The structural and electronic changes could be explained in a wide temperature and density region, in good agreement with experimental results. The second topic studied in this thesis was the calculation of compressed He-fluids, where the thermal equation of state was determined and used for the calculation of the Hugoniot curve. For the first time it was possible to compute the electrical conductivity of compressed He in an ab initio-approach. The experimentally found nonmetal-to-metal-transition could be verified with QMD-results. Furthermore, the fundamental physical processes were described by analyzing the ion-ion pair correlation function and the electronic density of states. The third topic was the investigation of fluid Li in a wide temperature-density area. The electrical conductivity could be calculated, and it was possible to distinguish between two different experimental conductivity results, which are partly in contradiction. The ion-ion pair correlation function, the electronic density of states, and the charge density were investigated, so that predictions of Neaton and Ashcroft for a dimerized ground state in compressed Li could be proofed for the liquid state.