iVI: An iterative vector interaction method for large eigenvalue problems

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Chao Huang1, Wenjian Liu1, Yunlong Xiao1

  • 1Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, and Center for Computational Science and Engineering, Peking University, Beijing, 100871, People's Republic of China.

Journal of Computational Chemistry
|August 11, 2017
PubMed

Keywords:
eigenpairiterative vector interactionlarge matrixperturbative selection made iterativelystatic-dynamic-static

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