1. Bredesen Center for Interdisciplinary Research and Graduate Education, University of Tennessee 1 , Knoxville, Tennessee 37996, USA
2. School of Chemistry, University of Costa Rica 2 , San José 11501-2060, Costa Rica
3. SUPA, Department of Physics 3 , The John Anderson Building, 107 Rottenrow East, Glasgow G4 0NG, United Kingdom
4. Bremen Center for Computational Materials Science, Universität Bremen 4 , Bremen, Germany
5. Computational Sciences and Engineering Division, Oak Ridge National Laboratory 5 , Oak Ridge, Tennessee 37831, USA