## Abstract The application of theoretical methods based on the density functional theory with hybrid functionals provides good estimates of the exchange coupling constants for polynuclear transition metal complexes. The accuracy is similar to that previously obtained for dinuclear compounds. We pr
About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error
✍ Scribed by Cano, Joan; Polo, Víctor; Ruiz, Eliseo; Alvarez, Santiago
- Book ID
- 111654875
- Publisher
- American Institute of Physics
- Year
- 2005
- Tongue
- English
- Weight
- 394 KB
- Volume
- 123
- Category
- Article
- ISSN
- 0021-9606
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