LS3DF Code (IMAGE)

DOE/Lawrence Berkeley National Laboratory

LS3DF Code

Caption

A test run of LS3DF, which took one hour on 17,000 processors of the Franklin supercomputer at NERSC), performed electronic structure calculations for a 3500-atom ZnTeO alloy. Isosurface plots (yellow) show the electron wavefunction squares for the bottom of the conduction band (left) and the top of the oxygen-induced band (right). The small grey dots are Zn atoms, the blue dots are Te atoms, and the red dots are oxygen atoms.

Credit

Lin-Wang Wang

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