Quantum-chemical molecular dynamics applied to S-P metals

A. CARO; S. RAMOS DE DEBIAGGI; M. VICTORIA

Río de Janeiro

Conferencia; 17 Internacional Conference on Statistical Physics; 1989

We use a simple electronic model for ihe cohesive energy of metals which explicitly considers eigenfunctions and eigenvectors in a single-particle linear-combination-of-atomic-orbitals approach.From them forces are obtained to perform molecular-dynamics calculations or static relaxation. As an application we compare the model predictions to full many-body ab initio and embedded-atom model calculations applied to structure and energetics of small Na and Al clusters and bulk Al. Advantages and limitations of this approach as well as size restrictions are discussed.