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Communications: Making density functional theory and the quantum theory of atoms in molecules converse: A local approach

✍ Scribed by Tognetti, Vincent; Joubert, Laurent; Adamo, Carlo


Book ID
121405279
Publisher
American Institute of Physics
Year
2010
Tongue
English
Weight
458 KB
Volume
132
Category
Article
ISSN
0021-9606

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Local-scaling transformation version of
✍ Lude�a, E. V.; Karasiev, V.; L�pez-Boada, R.; Valderrama, E.; Maldonado, J. 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 382 KB 👁 2 views

Applications of the local-scaling transformation version of density functional theory, LS-DFT, to atoms and diatomic molecules are presented. In the case of atoms, explicit kinetic-and exchange-energy functionals for first-and second-row atoms at the Hartree᎐Fock level are constructed. The emphasis