[1
]Department of Materials Science & Engineering, North Carolina State University, Raleigh,
North Carolina 27606, United States
[2
]Quantum Simulation Group, Lawrence Livermore National Laboratory, Livermore, California
94550, United States
[3
]Department of Chemistry, University of California, Riverside, California 92521, United
States
[4
]INM - Leibniz Institute for New Materials, Campus D2 2, 66123 Saarbrücken, Germany
[5
]Saarland University, Campus D2 2, 66123 Saarbrücken, Germany