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. Department of Materials Science and Engineering, University of Connecticut, 97 North Eagleville Road, Unit 3136, Storrs, CT 06269-3136, USA
4. Julich Supercomputing Center, Forschungszentrum Jülich, 52425 Jülich, Germany
5. Chair of Theory and Computation of Energy Materials, Faculty of Georesources and Materials Engineering, RWTH Aachen University, Aachen 52062, Germany
6. Centre for Advanced Simulation and Analytics (CASA), Simulation and Data Science Lab for Energy Materials (SDL-EM), Forschungszentrum Jülich GmbH, 52425 Jülich, Germany