Real-space full-multigrid study of the fragmentation of Li-11(+) clusters

We have studied the fragmentation of Li-11(+) clusters into the two experim entally observed products Li-9(+) + Li-2 and Li-10(+) + Li. The ground-stat e structures for the two fragmentation channels are found by molecular dyna mics simulated annealing in the framework of local-density-functional theor y. Energetics considerations suggest that the fragmentation process is domi nated by nonequilibrium processes. We use a real-space approach to solve th e 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].