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

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.

9 pages + 6 Figures (in gzipped tar file)

References in corpus (5)

• Real-Space Adaptive-Coordinate Electronic Structure Calculations
• Large Scale Electronic Structure Calculations with Multigrid Acceleration
• Acceleration Schemes for Ab-Initio Molecular Dynamics and Electronic Structure Calculations
• Adaptive coordinate, real-space electronic structure calculations on parallel computers
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Cited by in corpus (7)

• A real-space grid implementation of the Projector Augmented Wave method
• Real-Space Mesh Techniques in Density Functional Theory
• A novel multigrid method for electronic structure calculations
• Efficient Real Space Solution of the Kohn-Sham Equations with Multiscale Techniques
• One-way multigrid method in electronic structure calculations
• An efficient basis set representation for calculating electrons in molecules
• MIKA: a multigrid-based program package for electronic structure calculations