[1
]Research School of Computer Science, Australian National University, Canberra, ACT
2601, Australia
[2
]Argonne Leadership Computing Facility, Argonne National Laboratory, Lemont, Illinois
60439, USA
[3
]EP Analytics, 12121 Scripps Summit Dr. Ste. 130, San Diego, California 92131, USA
[4
]Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50011,
USA
[5
]Department of Physical and Biological Sciences, Western New England University, Springfield,
Massachusetts 01119, USA
[6
]Department of Chemistry, Michigan State University, East Lansing, Michigan 48824,
USA
[7
]Research Center for Computational Design of Advanced Functional Materials (CD-FMat),
National Institute of Advanced Industrial Science and Technology (AIST), Umezono 1-1-1,
Tsukuba 305-8568, Japan
[8
]Microsoft, 15590 NE 31st St., Redmond, Washington 98052, USA
[9
]Department of Chemistry, University of Colorado Denver, Denver, Colorado 80217, USA
[10
]Computational Science and Engineering Division, Oak Ridge National Laboratory, Oak
Ridge, Tennessee 37830, USA
[11
]Advanced Biomedical Computational Science, Frederick National Laboratory for Cancer
Research, Frederick, Maryland 21702, USA
[12
]Physical Sciences Division, Battelle, Pacific Northwest National Laboratory, K8-91,
P.O. Box 999, Richland, Washington 99352, USA
[13
]Department of Chemistry, University of Nebraska, Lincoln, Nebraska 68588, USA
[14
]School of Chemistry and Chemical Engineering, Key Laboratory of Mesoscopic Chemistry
of Ministry of Education, Institute of Theoretical and Computational Chemistry, Nanjing
University, Nanjing 210023, People’s Republic of China
[15
]Center for Computing Research, Sandia National Laboratories, Albuquerque, New Mexico
87185, USA
[16
]Department of Chemistry, Lomonosov Moscow State University, Leninskie Gory 1/3, Moscow
119991, Russian Federation
[17
]Kyocera Corporation, Research Institute for Advanced Materials and Devices, 3-5-3
Hikaridai Seika-cho, Souraku-gun, Kyoto 619-0237, Japan
[18
]Department of Physics and Astronomy, Michigan State University, East Lansing, Michigan
48824, USA
[19
]Cray Inc., a Hewlett Packard Enterprise Company, 2131 Lindau Ln #1000, Bloomington,
Minnesota 55425, USA
[20
]Department of Chemistry, Purdue University, West Lafayette, Indiana 47907, USA
[21
]Department of Computational Modeling and Simulation Engineering, Old Dominion University,
Norfolk, Virginia 23529, USA
[22
]530 Charlesina Dr., Rochester, Michigan 48306, USA