Approximate density-functional calculations of spin densities in large molecular systems and complex solids
✍ Scribed by Köhler, C.; Seifert, G.; Gerstmann, U.; Elstner, M.; Overhof, H.; Frauenheim, Th.
- Book ID
- 120462789
- Publisher
- Royal Society of Chemistry
- Year
- 2001
- Tongue
- English
- Weight
- 172 KB
- Volume
- 3
- Category
- Article
- ISSN
- 1463-9076
- DOI
- 10.1039/b105782k
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📜 SIMILAR VOLUMES
Results from numerical tests of nine approximate exchange᎐correlation energy functionals are reported for various systems-atoms, molecules, surfaces, and Ž . bulk solids. The functional forms can be divided into three categories: 1 the local spin Ž . Ž . Ž . Ž . density LSD approximation, 2 generali
We studied the electronic structure, electronic excitation energies, charge wÄw distribution, and magnetic properties of three dinuclear copper complexes, L- x 4 2 q Ž . borate 2 and NH -Cu O 3 in two core isomers. The theoretical model 3 3 2 2 complex 3 is sufficient to describe the qualitative el