A Real-Space Full Multigrid study of the fragmentation of Li11+ clusters

TL;DR

This study investigates Li11+ cluster fragmentation using a real-space multigrid approach within density functional theory, revealing non-equilibrium processes and demonstrating computational efficiency over plane wave methods.

Contribution

It introduces a real-space full multigrid method for studying cluster fragmentation, showing improved efficiency and applicability to isolated clusters.

Findings

Fragmentation dominated by non-equilibrium processes.

Full multigrid method outperforms plane wave calculations.

Ground state structures identified for fragmentation channels.

Abstract

We have studied the fragmentation of Li11+ clusters into the two experimentally observed products (Li9+,Li2) and (Li10+,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 non-equilibrium 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 (FMG) strategy to accelerate convergence. When applied to isolated clusters we find our FMG method to be more efficient than state-of-the-art plane wave calculations.