Journal article
Elongation cutoff technique at Kohn–Sham level of theory : Elongation Cutoff Technique at KS Level of Theory
Faculty of Chemistry, K. Gumiński Department of Theoretical Chemistry, Jagiellonian University, Ingardena 3, Krakow 30-060, Poland1
Center for Computational Quantum Chemistry, South China Normal University, Guangzhou 510631, China2
Department of Material Sciences, Faculty of Engineering Sciences, Kyushu University, Kasuga, Fukuoka 816-8580, Japan3
The elongation cutoff technique ELG/C belongs to fragmentation methods. It uses the concept of locality and takes into account the sparsity of Kohn–Sham (KS) matrix in regionally localized molecular orbital basis set. In this article, a linear-scaling implementation of ELG/C method at Kohn–Sham (KS) level of theory is presented.
Its efficiency and accuracy is discussed for model system. The ELG/C KS scheme is based on local exchange-correlation space approximation. Such approximation improves efficiency of the method and does not introduce a significant error. The current analysis includes the overall CPU (central processing unit) time and its most time consuming steps.
The obtained results indicate that the ELG/C is a very efficient and accurate computational scheme. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
| Language: | English |
|---|---|
| Publisher: | Wiley Subscription Services, Inc., A Wiley Company |
| Year: | 2010 |
| Pages: | 2130-2139 |
| ISSN: | 1097461x and 00207608 |
| Types: | Journal article |
| DOI: | 10.1002/qua.22562 |
