Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 109, Issue 10, Pages 2227-2237Publisher
WILEY
DOI: 10.1002/qua.22111
Keywords
linear-scaling calculation; divide-and-conquer method; electron correlation; Moller-Plesset perturbation; dual-level method
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Funding
- Japanese Ministry of Education, Culture, Sports, Science and Technology (MEXT
- Advanced Research Institute for Science and Engineering (RISE) of Waseda University
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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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