Implementation of the Car–Parrinello algorithm for ab initio total energy calculations on a massively parallel computer

An implementation of the Car–Parrinello algorithm for total energy pseudopotential calculations is undertaken on a massively parallel supercomputer, the Connection Machine CM‐2. Its large memory and throughput makes feasible computations with systems involving more atoms than previously possible on conventional vector supercomputers. Calculations of the Takayanagi 7×7 reconstruction of the Si(111) surface demonstrate that computations involving 1000 atoms at realistic cutoff energies are now possible using ab initio techniques.