Let J be the total angular momentum quantum number of an N-electron system; let P be the system's parity quantum number; let (nh), or equivalently (nK), be an ordered set of relativistic subshells. The coitesponding complete active space (CAS) is the set of configuration symmetry functions, (I 7jP))
Relativistic atomic structure calculations
β Scribed by I.P. Grant
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- English
- Weight
- 1020 KB
- Volume
- 17
- Category
- Article
- ISSN
- 0010-4655
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β¦ Synopsis
Published programs which take account of the effect of relativity on atomic structure are reviewed and compared. Particular attention is paid to the multi-configuration Dirac-Fock method, for which programs have been developed by the author and his collaborators, whose potential is illustrated by some recent results.
π SIMILAR VOLUMES
The pairs of radial functions P i and Q i , which are part of the four-component single-particle spinors in the relativistic description of the electronic structure of bound states of atoms, are usually determined as solutions of eigenvalue problems. The latter constitute two-point boundary value pr
A review is given of many-body perturbation methods, particularly in the all-order and coupled-cluster forms. Relativistic many-body schemes are analyzed in terms of one-and two-photon potentials, derived by means of QED. A complete second-order (nonradiative) calculation for He-like ions is present
A relativistic configuration interaction method, which can handle a general class of open-shell multiplets as the reference configurations, has been developed by combining the open-shell matrix Dirac-Fock self-consistent field algorithm implemented by Koc and Ishikawa [Phys. Rev. A 49 ( 1994) 7941 w