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A truncation/recoupling method for eigenvalues and eigenvectors ideal for parallel computation

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Summary

We review a new truncation/recoupling method to obtain eigenvalues and eigenvectors of anF-mode vibrational Hamiltonian. In particular we focus on the block diagonalization aspects of the method which are ideal for massive parallelization, and we demonstrate this using H2O2 as an example. We then present vibrational energies for non-rotating HO2 and HCN, which illustrate several key advantages of this method.

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Authors and Affiliations

  1. Department of Chemistry, Emory University, 30322, Altanta, GA, USA

    Joel M. Bowman & Bela Gazdy

Authors
  1. Joel M. Bowman
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  2. Bela Gazdy
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Bowman, J.M., Gazdy, B. A truncation/recoupling method for eigenvalues and eigenvectors ideal for parallel computation. Theoret. Chim. Acta 79, 215–224 (1991). https://doi.org/10.1007/BF01113693

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  • DOI: https://doi.org/10.1007/BF01113693

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