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, Jülich 52425, Germany
3. Department of Chemistry, Simon Fraser University, 8888 University Drive, Burnaby, BC V5A 1S6, Canada
4. Chair of Theory and Computation of Energy Materials, Faculty of Georesources and Materials Engineering, RWTH Aachen University, Aachen 52062, Germany