𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Linear-scaling quantum mechanical calculations of biological molecules: The divide-and-conquer approach

✍ Scribed by Tai-Sung Lee; James P. Lewis; Weitao Yang

Book ID
117627299
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
273 KB
Volume
12
Category
Article
ISSN
0927-0256

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Toward linear scaling with fitted exchan
Toward linear scaling with fitted exchange–correlation terms in the LCGTO-DF method via a divide-and-conquer approach
✍ Sor Koon Goh; Roger T. Gallant; Alain St-Amant πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 254 KB

The conventional linear combination of Gaussian-type orbitals LCGTO Ž . Ž . density functional DF method fits the exchange᎐correlation XC potentials and energy density within an auxiliary basis. The benefits of this approach versus straightforward numerical quadrature of the XC terms will be discus