Two approaches for forming the J-matrix of ab initio density functional theory calculations in time scaling linearly with molecular size are compared in terms of accuracy and efficiency.
A generalized fast multipole approach for Hartree—Fock and density functional computations
✍ Scribed by Ramzi Kutteh; E. Aprà; Jeff Nichols
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 576 KB
- Volume
- 238
- Category
- Article
- ISSN
- 0009-2614
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