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 › Journal article › Research › peer-review

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 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. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110:2130-2139, 2010

Original language	English
Journal	International Journal of Quantum Chemistry
Volume	110
Issue number	12
Pages (from-to)	2130-2139
Number of pages	10
ISSN	0020-7608
DOIs	https://doi.org/10.1002/qua.22562
Publication status	Published - 2010
Externally published	Yes

Keywords

Linear scaling methods
Elongation method
Cutoff technique
Fragmentation methods

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10.1002/qua.22562

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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 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. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110:2130-2139, 2010",

keywords = "Linear scaling methods, Elongation method, Cutoff technique, Fragmentation methods",

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

year = "2010",

doi = "10.1002/qua.22562",

language = "English",

volume = "110",

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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

Y1 - 2010

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 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. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110:2130-2139, 2010

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 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. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110:2130-2139, 2010

KW - Linear scaling methods

KW - Elongation method

KW - Cutoff technique

KW - Fragmentation methods

U2 - 10.1002/qua.22562

DO - 10.1002/qua.22562

M3 - Journal article

SN - 0020-7608

VL - 110

SP - 2130

EP - 2139

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 12

ER -

Elongation Cutoff Technique at Kohn-Sham Level of Theory

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Keywords

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