Project DEFTD is focused on large scale computer simulations of the atomic, electronic and magnetic properties of novel materials for energy applications, first of all, fuel cells transforming chemical energy into electricity, and batteries. Understanding of a role of dopants and defects is a key for prediction of improvement of device performance which is validated later on experimentally. Addressing realistic operational conditions is achieved via combination with ab initio thermodynamics. The state of the art first principles calculations of large and low symmetry are very time consuming and need use of supercomputer technologies as provided at HLRS in Stuttgart.
Read the complete user research report at the Gauss Centre for Supercomputing.
Department of Physical Chemistry of Solids, Max-Planck Institute for Solid State Research, Stuttgart
Materials Science & Chemistry
All User Research Reports
High-Performance Computing Center Stuttgart
Nobelstraße 19, 70569 Stuttgart, Germany
+49 711 685-87269
A member of the Gauss Centre for Supercomputing, HLRS is one of three German national centers for high-performance computing.
HLRS is a central unit of the University of Stuttgart.