The on-top pair density P r, r gives the probability that one electron will be found on top Ε½ . of another at position r. We find that the local spin density LSD and generalized Ε½ . gradient GGA approximations for exchange and correlation predict this quantity with remarkable accuracy. We show how t
β¦ LIBER β¦
Generalized spin density functional theory for noncollinear molecular magnetism
β Scribed by S. Yamanaka; D. Yamaki; Y. Shigeta; H. Nagao; Y. Yoshioka; N. Suzuki; K. Yamaguchi
- Publisher
- John Wiley and Sons
- Year
- 2000
- Tongue
- English
- Weight
- 227 KB
- Volume
- 80
- Category
- Article
- ISSN
- 0020-7608
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