Relativistic coupled-cluster single-double method applied to alkali-metal atoms

Details Relativistic coupled-cluster single-double method applied to alkali-metal atoms Relativistic coupled-cluster single-double method applied to alkali-metal atoms

2007-02-12

arxiv.org/abs/physics/0702090v1

Physics

Atomic Physics

12 pages

Scientific paper

10.1103/PhysRevA.75.042515

A relativistic version of the coupled-cluster single-double (CCSD) method is developed for atoms with a single valence electron. In earlier work, a linearized version of the CCSD method (with extensions to include a dominant class of triple excitations) led to accurate predictions for energies, transition amplitudes, hyperfine constants, and other properties of monovalent atoms. Further progress in high-precision atomic structure calculations for heavy atoms calls for improvement of the linearized coupled-cluster methodology. In the present work, equations for the single and double excitation coefficients of the Dirac-Fock wave function, including all non-linear coupled-cluster terms that contribute at the single-double level are worked out. Contributions of the non-linear terms to energies, electric-dipole matrix elements, and hyperfine constants of low-lying states in alkali-metal atoms from Li to Cs are evaluated and the results are compared with other calculations and with precise experiments.

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