Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 38, Issue 29, Pages 2481-2499Publisher
WILEY
DOI: 10.1002/jcc.24907
Keywords
large matrix; eigenpair; static-dynamic-static-iterative vector interaction; perturbative selection made iteratively
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Funding
- Ministry of Science and Technology of China [2017YFB0203402]
- National Natural Science Foundation of China [21290192, 21473002]
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Based on the generic static-dynamic-static framework for strongly coupled basis vectors (Liu and Hoffman, Theor. Chem. Acc. 2014, 133, 1481), an iterative Vector Interaction (iVI) method is proposed for computing multiple exterior or interior eigenpairs of large symmetric/Hermitian matrices. Although it works with a fixed-dimensional search subspace, iVI can converge quickly and monotonically from above to the exact exterior/interior roots. The efficacy of iVI is demonstrated by taking both mathematical and physical matrices as examples. (c) 2017 Wiley Periodicals, Inc.
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