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Density functional tight binding: application to organic and biological molecules

✍ Scribed by Gaus, Michael; Cui, Qiang; Elstner, Marcus


Book ID
120445402
Publisher
Wiley (John Wiley & Sons)
Year
2013
Tongue
English
Weight
202 KB
Volume
4
Category
Article
ISSN
1759-0876

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Local-scaling transformation version of
✍ LudeοΏ½a, E. V.; Karasiev, V.; LοΏ½pez-Boada, R.; Valderrama, E.; Maldonado, J. πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 382 KB πŸ‘ 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