Principal Investigator:
Eugene A. Kotomin
, Department of Physical Chemistry of Solids, Max-Planck Institute for Solid State Research, Stuttgart (Germany)
HPC Platform used:
Hazel Hen of HLRS
Local Project ID:
DEFTD
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.
