1. Theory and Computation of Energy Materials (IEK-13), Institute of Energy and Climate Research, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany
2. Centre for Advanced Simulation and Analytics (CASA), Simulation and Data Science Lab for Energy Materials (SDL-EM), Forschungszentrum Jülich GmbH, 52425 Jülich, Germany
3. Chair of Theory and Computation of Energy Materials, Faculty of Georesources and Materials Engineering, RWTH Aachen University, 52062 Aachen, Germany
4. Jülich Supercomputing Center, Forschungszentrum Jülich, 52425 Jülich, Germany