Infrastructure for Computational-based Research on (Geo)-Materials

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.

Prerequisite for using the JURECA system at the Jülich Supercomputing Centre is to successfully pass through the application process (research proposals are accepted twice a year). The JURECA system is accessible via ssh and simulations of materials using VASP and QE can be run and monitored remotely.

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

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

Contact: Dr. Maribel Núñez-Valdez