[1
]Dynamics of Condensed Matter and Center for Sustainable Systems Design, Chair of Theoretical
Chemistry, Paderborn University, Warburger Str. 100, D-33098 Paderborn, Germany
[2
]Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zürich,
Switzerland
[3
]Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley,
California 94720, USA
[4
]IBM Research Europe, CH-8803 Rüschlikon, Switzerland
[5
]Department of Chemistry, McGill University, CH-801 Sherbrooke St. West, Montreal,
Quebec H3A 0B8, Canada
[6
]Department of Materials, ETH Zürich, CH-8092 Zürich, Switzerland
[7
]Centre of Policy Studies, Victoria University, Melbourne, Australia
[8
]Department of Applied Physics, Aalto University, Otakaari 1, FI-02150 Espoo, Finland
[9
]Institute of Theoretical Physics, University of Regensburg, Universitätsstraße 31,
D-93053 Regensburg, Germany
[10
]School of Mathematics and Physics, University of Lincoln, Brayford Pool, Lincoln,
United Kingdom
[11
]Integrated Systems Laboratory, ETH Zürich, CH-8092 Zürich, Switzerland
[12
]Scientific IT Services, ETH Zürich, Zürich, Switzerland
[13
]Swiss National Supercomputing Centre (CSCS), ETH Zürich, Zürich, Switzerland
[14
]HPE Switzerland GmbH, Basel, Switzerland
[15
]Intel Extreme Computing, Software and Systems, Zürich, Switzerland
[16
]Department of Computer Science and Paderborn Center for Parallel Computing, Paderborn
University, Warburger Str. 100, D-33098 Paderborn, Germany
[17
]Department of Chemistry and Materials Science, Aalto University, P.O. Box 16100, 00076
Aalto, Finland
[18
]Physical Science Division, Pacific Northwest National Laboratory, P.O. Box 999, Richland,
Washington 99352, USA
[19
]Department of Science and High Technology, University of Insubria and INSTM, via Valleggio
9, I-22100 Como, Italy
[20
]BASF SE, Carl-Bosch-Straße 38, D-67056 Ludwigshafen am Rhein, Germany
[21
]Hartree Centre, Science and Technology Facilities Council, Sci-Tech Daresbury, Warrington
WA4 4AD, United Kingdom
[22
]Laboratory for Scientific Computing and Modelling, Paul Scherrer Institute, CH-5232
Villigen PSI, Switzerland