Journal of Computational Chemistry
Journal of Computational Chemistry
5 years ago

iVI: An iterative vector interaction method for large eigenvalue problems

iVI: An iterative vector interaction method for large eigenvalue problems
Wenjian Liu, Mark R. Hoffmann, Yunlong Xiao, Chao Huang
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. © 2017 Wiley Periodicals, Inc. The proposed iterative Vector Interaction (iVI) method for eigenpairs of large symmetric/Hermitian matrices works with a fixed-dimensional search space that is determined automatically, and converges monotonically from above to the exact exterior/interior roots.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/jcc.24907

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