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Infrastructure for the simulation of (geo)materials is provided by GFZ and the Jülich Supercomputing Centre. GFZ operates and maintains a high-performance computing Linux cluster (GLIC), which is open to GFZ scientific staff. We also have allocated time in the Jülich Supercomputing Centre (JURECA), which provides high performance computer capacity. For our computations, we use density functional theory (DFT) as implemented primarily in the copyright-protected VASP[1] code (and alternatively in the open-source Quantum-Espresso, QE[2] package) to quantum-mechanically model (geo)materials using unit-cells and super-cells that could contain from a few dozen to hundreds of atoms.

[1] G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169, 1996. 

[2] P. Giannozzi et al. J. Phys.: Condens. Matter, 21, 395502, 2009.