1. Department of Materials Science and Engineering, University of Illinois at Urbana−Champaign, Urbana, Illinois 61801, United States
2. Center for Computing Research, Sandia National Laboratories, Albuquerque, New Mexico 87123, United States
3. University of Duisburg-Essen, Faculty of Physics and CENIDE, 47057 Duisburg, Germany
4. Materials Research Laboratory, University of Illinois at Urbana−Champaign, Urbana, Illinois 61801, United States
5. National Center for Supercomputing Applications, University of Illinois at Urbana−Champaign, Urbana, Illinois 61801, United States