LARGE-SCALE ELECTRONIC-STRUCTURE CALCULATIONS WITH MULTIGRID ACCELERATION

We have developed a set of techniques for performing large-scale ab in itio calculations using multigrid accelerations and a real-space grid as a basis. The multigrid methods permit efficient calculations on ill -conditioned systems with long length scales or high-energy cutoffs. T he technique has been applied to systems containing up to 100 atoms, i ncluding a highly elongated diamond cell, an isolated C-60 molecule, a nd a 32-atom cell of GaN with the Ga d states in valence. The method i s well suited for implementation on both vector and massively parallel architectures.