Wave packet simulation of dense hydrogen.
Dense hydrogen is studied in the framework of wave packet molecular dynamics. In this semiquantal many-body simulation method the electrons are represented by wave packets which are suitably parametrized. The equilibrium properties and time evolution of the system are obtained with the help of a variational principle. At room temperature the results for the isotherms are in good agreement with anvil experiments. At higher densities beyond the range of the experimental data a transition from a molecular to a metallic state is predicted. The wave packets become delocalized and the electrical conductivity increases sharply. The phase diagram is calculated in a wide range of the pressure-density-temperature space. The observed transition from the molecular to metallic state is accompanied by an increase in density in agreement with recent reverberating shock wave experiments.
Jakob
B
B
Institut für Theoretische Physik II, Universität Erlangen-Nürnberg, Staudtstrasse 7, D-91058 Erlangen, Germany.
Reinhard
P-G
PG
Toepffer
C
C
Zwicknagel
G
G