A simple method which is rigorously invariant under molecular rotations is presented for evaluation of the density functional exchange-correlation energy by numerical quadrature. The corresponding expressions for the first and second derivatives of the energy with respect to nuclear displacement are
Rotationally Invariant Rank 1 Convex Functions
✍ Scribed by M. Šilhavý
- Publisher
- Springer
- Year
- 2001
- Tongue
- English
- Weight
- 114 KB
- Volume
- 44
- Category
- Article
- ISSN
- 0095-4616
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