Real-space full-multigrid study of the fragmentation of Li11+ clusters

We have studied the fragmentation of Li-11(+) clusters into the two experimentally observed products Li-9(+) + Li-2 and Li-10(+) + Li. The ground-state structures for the two fragmentation channels are found by molecular dynamics simulated annealing in the framework of local-density-functional theory. Energetics considerations suggest that the fragmentation process is dominated by nonequilibrium processes. We use a real-space approach to solve the Kohn-Sham problem, where the Laplacian operator is discretized according to the Mehrstellen Scheme, and take advantage of a full-multigrid strategy to accelerate convergence. [S0163-1829(99)07611-0].