Comparison of the Spherical Averaged Pseudopotential Model with the Stabilized Jellium Model

TL;DR

This paper compares two computational models, the Spherical Averaged Pseudopotential Model and the Stabilized Jellium Model, for small sodium and aluminum clusters, highlighting their differences in predicting physical properties.

Contribution

It provides a detailed comparison of these models' accuracy in predicting properties of small metal clusters, revealing the simpler Stabilized Jellium Model often yields better results.

Findings

Stabilized Jellium Model outperforms in cohesive energy prediction.

Stabilized Jellium Model better estimates elastic stiffness.

Both models are evaluated using LDA and GGA methods.

Abstract

We compare Kohn-Sham results (density, cohesive energy, size and effect of charging) of the Spherical Averaged Pseudopotential Model with the Stabilized Jellium Model for clusters of sodium and aluminum with less than 20 atoms. We find that the Stabilized Jellium Model, although conceptually and practically more simple, gives better results for the cohesive energy and the elastic stiffness. We use the Local Density Approximation as well as the Generalized Gradient Approximation to the exchange and correlation energies.