[1] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA
[2] Oak Ridge Natl Lab, Natl Ctr Computat Sci, Oak Ridge, TN 37831 USA
[3] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA
[4] Univ Complutense, Fac Ciencias Quim, Dept Quim Fis, E-28040 Madrid, Spain
[5] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA