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Efficient low-order scaling method for large-scale electronic structure calculations with localized basis functions

✍ Scribed by Ozaki, Taisuke


Book ID
111868031
Publisher
The American Physical Society
Year
2010
Tongue
English
Weight
692 KB
Volume
82
Category
Article
ISSN
1098-0121

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Integral transformation with low-order s
✍ Rauhut, Guntram; Pulay, Peter; Werner, Hans-Joachim πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 238 KB πŸ‘ 1 views

An algorithm is presented for the four-index transformation of Ε½ . electron repulsion integrals to a localized molecular orbital MO basis. Unlike in most programs, the first two indices are transformed in a single step. This and the localization of the orbitals allows the efficient neglect of small