Real-space full-multigrid study of the fragmentation ofLi11+clusters

1998/10/02 by Francesco Ancilotto, Philippe Blandin, P. Blandin +1 · 22 citations
Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Algorithm #Atomic and Molecular Physics #Computer science #Fragmentation (computing) #Laplace operator #Mathematics #Multigrid method #Nuclear physics research studies #Partial differential equation #Physics #Quantum mechanics #Statistical physics #cond-mat

paper · pdf · doi:10.1103/physrevb.59.7868

published in Physical review. B, Condensed matter 59(12), 7868-7875 (American Physical Society) · 9 pages + 6 Figures (in gzipped tar file)

arxiv created 1998/10/02 · openalex publication_date 1999/03/15 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

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 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.

Citations

• A local exchange-correlation potential for the spin polarized case. i
• Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
• Self-interaction correction to density-functional approximations for many-electron systems
• Self-Consistent Equations Including Exchange and Correlation Effects

Cited by

• Real-space grid implementation of the projector augmented wave method