Laddar...
The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties
We derive the form for an exact exchange energy density for a density decaying with Gaussian-like behavior at long range. Based on this, we develop the X3LYP (extended hybrid functional combined with Lee–Yang–Parr correlation functional) extended functional for density functional theory to significa...
Sparad:
| Huvudupphovsmän: | , |
|---|---|
| Materialtyp: | Artigo |
| Språk: | Inglês |
| Publicerad: |
National Academy of Sciences
2004
|
| Ämnen: | |
| Länkar: | https://ncbi.nlm.nih.gov/pmc/articles/PMC374194/ https://ncbi.nlm.nih.gov/pubmed/14981235 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.0308730100 |
| Taggar: |
Lägg till en tagg
Inga taggar, Lägg till första taggen!
|