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Completely numerical calculations on diatomic molecules in the local-density approximation

✍ Scribed by Becke, A. D.

Book ID
121498225
Publisher
The American Physical Society
Year
1986
Tongue
English
Weight
203 KB
Volume
33
Category
Article
ISSN
1050-2947

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πŸ“œ SIMILAR VOLUMES

The spin-density-functional formalism fo
The spin-density-functional formalism for quantum mechanical calculations: Test on diatomic molecules with an efficient numerical method
✍ O. Gunnarsson; P. Johansson πŸ“‚ Article πŸ“… 1976 πŸ› John Wiley and Sons 🌐 English βš– 957 KB

## Abstract We have applied the spin‐density‐functional (SDF) formalism with the local‐spin‐density (LSD) approximation to a number of small molecules with the primary aim of testing the approximation for molecular applications. A new numerical method to solve the one‐electron wave equation is deve