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density-functional calculations for very large systems

✍ Scribed by Ordejón, Pablo; Artacho, Emilio; Soler, José M.


Book ID
118009521
Publisher
The American Physical Society
Year
1996
Tongue
English
Weight
94 KB
Volume
53
Category
Article
ISSN
1098-0121

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✍ Daniel Sánchez-Portal; Pablo Ordejón; Emilio Artacho; José M. Soler 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 181 KB 👁 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 Ž . combinations of atomic orbitals LCAO basis sets. Exchange