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On convergence of the normalized elimination of the small component (NESC) method

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Abstract

The convergence behavior of the iterative solution of the normalized elimination of the small component (NESC) method is investigated. A simple and efficient computational protocol for obtaining the exact positive-energy eigenvalues of the relativistic Hamiltonian starting from the energies obtained within the regular approximation is suggested. The protocol is based on the analysis of the relationship between the eigenvalues of the quasi-relativistic Hamiltonian in the regular approximation and the positive-energy eigenvalues of the exact relativistic Hamiltonian which was derived in the course of this work.

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Authors and Affiliations

  1. Theoretical Chemistry, Materials Science Centre, Rijksuniversiteit Groningen, Nijenborgh 4, 9747, AG, Groningen, The Netherlands

    Michael Filatov

  2. Schrodinger, Inc, 101 SW Main St., Suite 1300, Portland, OR, 97204, USA

    Kenneth G. Dyall

Authors
  1. Michael Filatov
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  2. Kenneth G. Dyall
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Correspondence to Michael Filatov.

Additional information

This article is dedicated to Wim Nieuwpoort on the occasion of his 75th birthday.

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Filatov, M., Dyall, K.G. On convergence of the normalized elimination of the small component (NESC) method. Theor Chem Acc 117, 333–338 (2007). https://doi.org/10.1007/s00214-006-0161-x

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  • DOI: https://doi.org/10.1007/s00214-006-0161-x

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