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.
All Science Journal Classification (ASJC) codes
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry