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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

Keywords

atomic spectra, atomic structure, Dirac-Hartree-Fock calculations, Lagrange multipliers, multiconfiguration calculations

Citation

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 April 19, 2024)
Created October 16, 2008