A First-Principles-Based Potential for the Description of Alkaline Earth Metals

Abstract EN

We present a set of Gupta potentials fitted against highest-level ab initio data for interactions of the alkaline earth metals: beryllium, magnesium, and calcium.

Reference potential energy curves have been computed for both pure and mixed dimers with the coupled cluster method including corrections for basic set incompleteness and relativistic effects.

To demonstrate their usability for the efficient description of high-dimensional complex energy landscapes, the obtained potentials have been used for the global optimization of 38- and 42-atom clusters.

Both pure and mixed compositions (binary and ternary clusters) were investigated.

Distinctive trends in the structure of the latter are discussed.