Role of Self-Interaction Effects in the Geometry Optimization of Small Metal Clusters

Details Role of Self-Interaction Effects in the Geometry Optimization of Small Metal Clusters Role of Self-Interaction Effects in the Geometry Optimization of Small Metal Clusters

1995-11-23

arxiv.org/abs/mtrl-th/9511009v1

Physics

Condensed Matter

Materials Science

RevTeX, 4 pages, 1 figure available from ekardt@fhi-berlin.mpg.de

Scientific paper

10.1209/epl/i1996-00408-4

By combining the Self-Interaction Correction (SIC) with pseudopotential perturbation theory, the role of self-interaction errors inherent to the Local Density Approximation (LDA) to Density Functional Theory is estimated in the determination of ground state and low energy isomeric structures of small metallic clusters. Its application to neutral sodium clusters with 8 and 20 atoms shows that the SIC provides sizeable effects in Na_8, leading to a different ordering of the low lying isomeric states compared with ab-initio LDA predictions, whereas for Na_20, the SIC effects are less pronounced, such that a quantitative agreement is achieved between the present method and ab-initio LDA calculations.

Affiliated with

Also associated with

No associations

Rating

Role of Self-Interaction Effects in the Geometry Optimization of Small Metal Clusters does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Role of Self-Interaction Effects in the Geometry Optimization of Small Metal Clusters, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Role of Self-Interaction Effects in the Geometry Optimization of Small Metal Clusters will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-465253