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

Filatov, M. & Dyall, K. G., Mar-2007, In : Theoretical Chemistry Accounts. 117, 3, p. 333-338 6 p.

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  • Michael Filatov
  • Kenneth G. Dyall

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.

Original languageEnglish
Pages (from-to)333-338
Number of pages6
JournalTheoretical Chemistry Accounts
Volume117
Issue number3
Publication statusPublished - Mar-2007

    Keywords

  • RELATIVISTIC QUANTUM-CHEMISTRY, DOUGLAS-KROLL TRANSFORMATION, NONRELATIVISTIC METHODS, REGULAR APPROXIMATIONS, PROJECTION OPERATORS, DIRAC-EQUATION, ONE-ELECTRON, HAMILTONIANS, CONSTANTS, PROGRAM

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