Fischer, C.
and Ralchenko, Y.
(2008),
The role of Lagrange multipliers in variational atomic structure calculations, Journal of Physics B-Atomic Molecular and Optical Physics
(Accessed May 11, 2025)
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The role of Lagrange multipliers in variational atomic structure calculations
Published
Author(s)
C F. Fischer, Y Ralchenko
Abstract
The importance of Lagrange multipliers in variational atomic structure calculations is discussed. Though in some instances they may not affect the energy associated with the wave function, they have a direct effect on the orbitals which may have subsequent consequences. The points are illustrated with some Dirac-Hartree-Fock (DHF) and multiconfiguration Dirac-Hartree-Fock (MCDHF) calculations using the GRASP implementation.Citation
Journal of Physics B-Atomic Molecular and Optical Physics
Pub Type
Journals
Keywords
atomic spectra, atomic structure, Dirac-Hartree-Fock calculations, Lagrange multipliers, multiconfiguration calculations
Citation
Issues
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Created October 16, 2008