1. Theory and Computation of Energy Materials (IEK-13), Institute of Energy and Climate Research, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany
2. Department of Chemistry, University of Cologne, Greinstr. 4-6, 50939 Cologne, Germany
3. Julich Supercomputing Center, Forschungszentrum Jülich, 52425 Jülich, Germany
4. Department of Materials Science and Engineering, University of Connecticut, 97 North Eagleville Road, Unit 3136, Storrs, CT 06269-3136, USA
5. Chair of Theory and Computation of Energy Materials, Faculty of Georesources and Materials Engineering, RWTH Aachen University, Aachen 52062, Germany