𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Self-consistency condition for calculations based on the Kohn-Sham formalism

✍ Scribed by B.W. Holland

Book ID
107985647
Publisher
Elsevier Science
Year
1980
Tongue
English
Weight
123 KB
Volume
79
Category
Article
ISSN
0375-9601

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Effects of the self-interaction error in
Effects of the self-interaction error in Kohn–Sham calculations: A DFT + U case study on penta-aqua uranyl(VI)
✍ Raghunathan Ramakrishnan; Alexei V. Matveev; Notker RΓΆsch πŸ“‚ Article πŸ“… 2011 πŸ› Elsevier 🌐 English βš– 359 KB

Using the LCGTO-DFT + U methodology, we analyze the potential effect of self-interaction artifacts in standard Kohn-Sham (KS) density functional calculations on geometries, vibrational frequencies, and bonding for the example of the uranyl (VI) dication, both without and with explicit aqua ligands.