期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 109, 期 10, 页码 2227-2237出版社
WILEY
DOI: 10.1002/qua.22111
关键词
linear-scaling calculation; divide-and-conquer method; electron correlation; Moller-Plesset perturbation; dual-level method
类别
资金
- Japanese Ministry of Education, Culture, Sports, Science and Technology (MEXT
- Advanced Research Institute for Science and Engineering (RISE) of Waseda University
A dual-level hierarchical scheme for the linear-scaling divide-and-conquer (DC)-based correlation theory is presented as a combination of dual-buffer and dual-basis approaches. Although the dual-basis approach has been well developed, the dual-buffer approach is specific for the DC correlation method and based on the different interaction lengths between the Hartree-Fock and correlation methods. This study performs numerical assessments of the dual-buffer DC-MP2 (second-order Moller-Plesset perturbation) systematically. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 2227-2237, 2009
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