On convergence of the normalized elimination of the small component (NESC) methodFilatov, M. & Dyall, K. G., Mar-2007, In : Theoretical Chemistry Accounts. 117, 3, p. 333-338 6 p.
Research output: Contribution to journal › Article › Academic › peer-review
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.
|Number of pages||6|
|Journal||Theoretical Chemistry Accounts|
|Publication status||Published - Mar-2007|
- RELATIVISTIC QUANTUM-CHEMISTRY, DOUGLAS-KROLL TRANSFORMATION, NONRELATIVISTIC METHODS, REGULAR APPROXIMATIONS, PROJECTION OPERATORS, DIRAC-EQUATION, ONE-ELECTRON, HAMILTONIANS, CONSTANTS, PROGRAM