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Dual‐level hierarchical scheme for linear‐scaling divide‐and‐conquer correlation theory
Author(s) -
Kobayashi Masato,
Nakai Hiromi
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22111
Subject(s) - divide and conquer algorithms , dual (grammatical number) , scaling , perturbation theory (quantum mechanics) , linear scale , basis (linear algebra) , correlation , statistical physics , quantum , mathematics , quantum mechanics , physics , algorithm , art , geometry , literature , geodesy , geography
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 Møller–Plesset perturbation) systematically. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009