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iVI: An iterative vector interaction method for large eigenvalue problems
Author(s) -
Huang Chao,
Liu Wenjian,
Xiao Yunlong,
Hoffmann Mark R.
Publication year - 2017
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24907
Subject(s) - eigenvalues and eigenvectors , iterative method , mathematics , computer science , algorithm , physics , quantum mechanics
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.