✦ LIBER ✦
Elongation cutoff technique armed with quantum fast multipole method for linear scaling
✍ Scribed by Jacek Korchowiec; Jakub Lewandowski; Marcin Makowski; Feng Long Gu; Yuriko Aoki
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 505 KB
- Volume
- 30
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
Abstract
A linear‐scaling implementation of the elongation cutoff technique (ELG/C) that speeds up Hartree‐Fock (HF) self‐consistent field calculations is presented. The cutoff method avoids the known bottleneck of the conventional HF scheme, that is, diagonalization, because it operates within the low dimension subspace of the whole atomic orbital space. The efficiency of ELG/C is illustrated for two model systems. The obtained results indicate that the ELG/C is a very efficient sparse matrix algebra scheme. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2009