Berlin 2005 – wissenschaftliches Programm

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P: Plasmaphysik

P 21: Poster: Plasma-Wand Wechselwirkung 2, Theorie 2, Dichte Plasmen 1, Schwerionen- und lasererzeugte Plasmen 2

P 21.19: Poster

Montag, 7. März 2005, 16:30–18:30, Poster HU

Quantum molecular dynamic simulation for the equation of state — •Andre Kietzmann and Ronald Redmer — Universität Rostock, Institut für Physik, 18051 Rostock

The state warm dense matter is usually located at bulk densities and temperatures of some thousand Kelvin. Examples are, e.g., dense alkali metals near the critical point or the interiors of giant planets. Quantum statistical methods have to be used to describe the physical behavior in this domain which is characterized by strong correlations. We choose the method of quantum molecular dynamic simulations (QMD) to calculate the dynamic and equilibrium properties. The behavior of the electrons is treated on the level of density functional theory (DFT). The ions are described as classical particles (Born-Oppenheimer-approximation). We use the well tested plane wave code VASP in our simulations [G. Kresse, J. Hafner, Phys. Rev. B 47, 558 (1993); G. Kresse, J. Hafner, Phys. Rev. B 49, 14251 (1994); G. Kresse, J. Furthmüller, Phys. Rev. B 54, 11169 (1996)]. VASP enables fast QMD calculations by using ultrasoft pseudopotentials in local density approximation and generalized gradient approximation. We perform QMD calculations for fluid cesium and give results for the EOS and the pair correlation function.