An overview was presented of the method used to parallelize a set of total energy pseudopotential codes. These codes were used to calculate the surface energies and relaxed structures of the 3 x 3, 5 x 5 and 7 x 7 Takayanagi reconstructions of the (111) surface of silicon. It was found that the 7 x 7 reconstruction had the lowest energy and that structural trends across the series of reconstructions could be related to the degree of charge transfer from the adatoms to the rest atoms.

Ab initio Total Energy Calculations on Parallel Computers - Application to the Takayanagi Reconstruction. M.C.Payne, I.Stich, R.D.King-Smith, J.S.Lin, L.J.Clarke: Physica Scripta, 1992, T45, 265-9