Year-end Sale % OFF 
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
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
