dorsal/arxiv
View SchemaRelativistic coupled-cluster single-double method applied to alkali-metal atoms
| Authors | Rupsi Pal, M. S. Safronova, W. R. Johnson, Andrei Derevianko, Sergey G. Porsev |
|---|---|
| Categories | |
| ArXiv ID | physics/0702090 |
| URL | https://arxiv.org/abs/physics/0702090 |
| DOI | 10.1103/PhysRevA.75.042515 |
Abstract
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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"abstract": "A relativistic version of the coupled-cluster single-double (CCSD) method is\ndeveloped for atoms with a single valence electron. In earlier work, a\nlinearized version of the CCSD method (with extensions to include a dominant\nclass of triple excitations) led to accurate predictions for energies,\ntransition amplitudes, hyperfine constants, and other properties of monovalent\natoms. Further progress in high-precision atomic structure calculations for\nheavy atoms calls for improvement of the linearized coupled-cluster\nmethodology. In the present work, equations for the single and double\nexcitation coefficients of the Dirac-Fock wave function, including all\nnon-linear coupled-cluster terms that contribute at the single-double level are\nworked out. Contributions of the non-linear terms to energies, electric-dipole\nmatrix elements, and hyperfine constants of low-lying states in alkali-metal\natoms from Li to Cs are evaluated and the results are compared with other\ncalculations and with precise experiments.",
"arxiv_id": "physics/0702090",
"authors": [
"Rupsi Pal",
"M. S. Safronova",
"W. R. Johnson",
"Andrei Derevianko",
"Sergey G. Porsev"
],
"categories": [
"physics.atom-ph"
],
"doi": "10.1103/PhysRevA.75.042515",
"title": "Relativistic coupled-cluster single-double method applied to alkali-metal atoms",
"url": "https://arxiv.org/abs/physics/0702090"
},
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