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Density-functional calculations for large systems: Can GGA functionals Be competitive with hybrid functionals?

✍ Scribed by Vincent Tognetti; Carlo Adamo; Pietro Cortona

Book ID
107661888
Publisher
International Association of Scientists in the Interdisciplinary Areas
Year
2010
Tongue
English
Weight
292 KB
Volume
2
Category
Article
ISSN
1913-2751

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Density-functional method for very large
Density-functional method for very large systems with LCAO basis sets
✍ Daniel SΓ‘nchez-Portal; Pablo OrdejΓ³n; Emilio Artacho; JosΓ© M. Soler πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 181 KB πŸ‘ 1 views

We have implemented a linear scaling, fully self-consistent densityfunctional method for performing first-principles calculations on systems with a large number of atoms, using standard norm-conserving pseudopotentials and flexible linear Ε½ . combinations of atomic orbitals LCAO basis sets. Exchange