4.6 Article

Toward a Wave-Function-Based Treatment of Metals: Extrapolation from Finite Clusters

Journal

JOURNAL OF PHYSICAL CHEMISTRY A
Volume 113, Issue 43, Pages 11483-11486

Publisher

AMER CHEMICAL SOC
DOI: 10.1021/jp900955h

Keywords

-

Ask authors/readers for more resources

High-level ab initio coupled, cluster results with up to quadruple-zeta basis sets are presented for small Be and Mg clusters that are sections of the bulk lattice. It is shown that in combination with density functional calculations these results allow for a reliable extrapolation toward the cohesive energy of the infinite solid.

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.6
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

No Data Available
No Data Available