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Water shows a phase diagram rich in features, especially under high pressures. A superionic phase of water was predicted, consisting of a lattice of oxygen atoms and a fluid of freely moving protons. Such states of matter are expected to occur in the interior of planets.
For planned experiments on water under high pressure, theoretical data for the equation of state, reflectivity and atomic structure are needed. These need to be obtained using density functional molecular dynamics simulations.

Tasks include:

• learning to operate a modern density functional molecular dynamics code (DFT-MD)
• performing DFT-MD calculations to obtain the equation of state, optical properties and structure of water
• analysis of the results and comparison with experimental results in close collaboration with the experimental team from HZDR

• interest in theoretical physics, in particular computer simulations of fluids and solids
• student of physics, mathematics, chemistry, or computer science
• computer background (linux, programming languages)

• begin: anytime
• expense allowance
• good mentoring