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On convergence of the normalized elimination of the small component (NESC) method.
- Source :
-
Theoretical Chemistry Accounts: Theory, Computation, & Modeling . Apr2007, Vol. 117 Issue 3, p333-338. 6p. 3 Charts. - Publication Year :
- 2007
-
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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 1432881X
- Volume :
- 117
- Issue :
- 3
- Database :
- Academic Search Index
- Journal :
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling
- Publication Type :
- Academic Journal
- Accession number :
- 24241323
- Full Text :
- https://doi.org/10.1007/s00214-006-0161-x