Correlation energies for small magnesium clusters in comparison with bulk magnesium.

Voloshina, E.; Paulus, B.

The method of increments combines Hartree-Fock calculations for periodic systems with correlation calculations on the corresponding finite embedded cluster, where the total correlation energy per unit cell of a solid is written in terms of interactions of increasing complexity among the electrons assigned to localized orbitals comprising the solid under consideration. Calculations based upon the method of increments have been performed on a variety of solids with a band gap. In the last few years, the method has also been extended to metals and has been applied successfully for mercury and magnesium. The correlation effects that influence the ground-state properties are quite local in this case. Therefore, the question still arises of whether or not it is really necessary to embed the clusters for the correlation calculation. In order to answer this question, the correlation contributions extracted from free and embedded fragments of the hcp structure of magnesium have been compared.

MAGNESIUM; MOLECULAR dynamics; MOLECULAR structure; MOLECULAR theory; SOLID state physics; PHYSICS

Molecular Physics, 2007, Vol 105, Issue 19-22, p2849

0026-8976

Academic Journal

10.1080/00268970701704794