Abstract
AbstractThe 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
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