Elongation cutoff technique at Kohn-Sham level of theory

Jacek Korchowiec; Piotr De Silva; Marcin Makowski; Feng Long Gu; Yuriko Aoki

doi:10.1002/qua.22562

Elongation cutoff technique at Kohn-Sham level of theory

Jacek Korchowiec, Piotr De Silva, Marcin Makowski, Feng Long Gu, Yuriko Aoki

Research output: Contribution to journal › Article › peer-review

17 Citations (Scopus)

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	https://doi.org/10.1002/qua.22562
Publication status	Published - Oct 2010

All Science Journal Classification (ASJC) codes

Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Physical and Theoretical Chemistry

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title = "Elongation cutoff technique at Kohn-Sham level of theory",

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.",

author = "Jacek Korchowiec and {De Silva}, Piotr and Marcin Makowski and Gu, {Feng Long} and Yuriko Aoki",

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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

Y1 - 2010/10

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.

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