Abstract
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 S 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.
| Original language | English |
|---|---|
| Pages (from-to) | 2130-2139 |
| Number of pages | 10 |
| Journal | International Journal of Quantum Chemistry |
| Volume | 110 |
| Issue number | 12 |
| DOIs | |
| Publication status | Published - Oct 1 2010 |
Fingerprint
All Science Journal Classification (ASJC) codes
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry
Cite this
Elongation cutoff technique at Kohn-Sham level of theory. / Korchowiec, Jacek; De Silva, Piotr; Makowski, Marcin; Gu, Feng Long; Aoki, Yuriko.
In: International Journal of Quantum Chemistry, Vol. 110, No. 12, 01.10.2010, p. 2130-2139.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Elongation cutoff technique at Kohn-Sham level of theory
AU - Korchowiec, Jacek
AU - De Silva, Piotr
AU - Makowski, Marcin
AU - Gu, Feng Long
AU - Aoki, Yuriko
PY - 2010/10/1
Y1 - 2010/10/1
N2 - 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 S 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.
AB - 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 S 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.
UR - http://www.scopus.com/inward/record.url?scp=77955142153&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=77955142153&partnerID=8YFLogxK
U2 - 10.1002/qua.22562
DO - 10.1002/qua.22562
M3 - Article
VL - 110
SP - 2130
EP - 2139
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
SN - 0020-7608
IS - 12
ER -