Elongation cutoff technique at Kohn-Sham level of theory

• Published in: International journal of quantum chemistry Vol. 110; no. 12; pp. 2130 - 2139
• Main Authors: Korchowiec, Jacek, de Silva, Piotr, Makowski, Marcin, Gu, Feng Long, Aoki, Yuriko
• Format: Journal Article
• Language: English
• Published: Hoboken Wiley Subscription Services, Inc., A Wiley Company 01-10-2010
• Subjects: cutoff technique; elongation method; fragmentation methods; linear scaling methods
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.22562

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