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

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

a r X i v : p h y s i c s / 0 7 0 2 0 9 0 v 1 [ p h y s i c s .a t o m - p h ] 1 2 F e b 2 0 0 7 Relativistic coupled-cluster single-double method applied to alkali-metal atoms Rupsi Pal and M. S. Safronova Department of Physics and Astronomy, University of Delaware, Newark, DE 19716-2570, USA W. R. Johnson University of Notre Dame, Notre Dame, Indiana 46556, USA Andrei Derevianko University of Nevada, Reno, NV 89557-0042, USA Sergey G. Porsev Petersburg Nuclear Physics Institute, Leningrad district, Gatchina, 188300, Russia and University of Nevada, Reno, NV 89557-0042, USA 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. PACS numbers: 31.15.Dv 32.10.-f 32.10.Fn 32.10.Hq 32.70.Cs I. INTRODUCTION A relativistic version of the coupled-cluster single- double (CCSD) approximation for monovalent atoms is developed. In this approximation, single and double ex- citations of the (frozen-core) Dirac-Fock wave function for an atom with one valence electron are included to all orders in perturbation theory. The relativisti