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

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.

12 pages

References in corpus (8)

• High-precision calculations of dispersion coefficients, static dipole polarizabilities, and atom-wall interaction constants for alkali-metal atoms
• Relativistic many-body calculations of energy levels, hyperfine constants, electric-dipole matrix elements and static polarizabilities for alkali-metal atoms
• The radiative potential method for calculations of QED radiative corrections to energy levels and electromagnetic amplitudes in many-electron atoms
• Relativistic many-body calculations of electric-dipole matrix elements, lifetimes and polarizabilities in rubidium
• Relativistic Coupled-Cluster Theory of Atomic Parity Nonconservation: Application to ${}^{137}$Ba${}^{+}$
• Including of triple excitations in the relativistic coupled-cluster formalism and calculation of Na properties
• Level-crossing spectroscopy of the 7, 9, and 10D_5/2 states of 133Cs and validation of relativistic many-body calculations of the polarizabilities and hyperfine constants
• "Dressing" lines and vertices in calculations of matrix elements with the coupled-cluster method and determination of Cs atomic properties

Cited by in corpus (36)

• Theory and applications of atomic and ionic polarizabilities
• Development of a configuration-interaction + all-order method for atomic calculations
• Precision determination of weak charge of ${}^{133}$Cs from atomic parity violation
• Combining configuration interaction with perturbation theory for atoms with large number of valence electrons
• Calculation of parity nonconserving amplitude and other properties of Ra+
• Electric dipole moment enhancement factor of thallium
• Dynamic polarizabilities for the low lying states of Ca+
• Hyperfine structure of Li and Be^+
• Survey of hyperfine structure measurements in alkali atoms
• Combination of the single-double coupled cluster and the configuration interaction methods; application to barium, lutetium and their ions
• Properties from relativistic coupled-cluster without truncation: hyperfine constants of ${}^{25}{\mathrm{Mg}}^{+}$, ${}^{43}{\mathrm{Ca}}^{+}$, ${}^{87}{\mathrm{Sr}}^{+}$ and ${}^{137}{\mathrm{Ba}}^{+}$
• Precision calculation of hyperfine constants for extracting nuclear moments of 229Th
• Relativistic coupled-cluster calculations of ${}^{20}$Ne, ${}^{40}$Ar, ${}^{84}$Kr and ${}^{129}$Xe: correlation energies and dipole polarizabilities
• Electric Quadrupole Moments of Metastable States of Ca+, Sr+, and Ba+
• Convergence of all-order many-body methods: coupled-cluster study for Li
• Electric dipole polarizability of alkaline-Earth-metal atoms from perturbed relativistic coupled-cluster theory with triples
• Relativistic calculations of quasi-one-electron atoms and ions using Laguerre and Slater spinors
• Effect of screening on spectroscopic properties of Li-like ions in plasma environment
• Fock space relativistic coupled-Cluster calculations of Two-Valence Atoms
• Correlation potential and ladder diagrams
• Perturbed Coupled-Cluster theory to calculate dipole polarizabilities of closed shell systems: Application to Ar, Kr, Xe and Rn
• Triple excitations in perturbed relativistic coupled-cluster theory and Electric dipole polarizability of groupIIB elements
• Electric dipole polarizability from perturbed Relativistic Coupled-Cluster Theory: application to Neon
• Precision theoretical determination of electric-dipole matrix elements in atomic cesium
• Electric dipole polarizability of group-IIIA ions using PRCC: Large correlation effects from nonlinear terms
• Electric dipole transition amplitudes for atoms and ions with one valence electron
• Polarizabilities and tune-out wavelengths of the hyperfine ground states of ${}^{87,85}$Rb
• Parity-mixed coupled-cluster formalism for computing parity-violating amplitudes
• Electric dipole polarizabilities of doubly ionized alkaline Earth metal ions from perturbed relativistic coupled-cluster theory
• RCCPAC: A parallel relativistic coupled-cluster program for closed-shell and one-valence atoms and ions in FORTRAN
• Electric dipole polarizabilities of alkali metal ions from perturbed relativistic coupled-cluster theory
• Fock-space relativistic coupled-cluster calculation of hyperfine induced ${}^1{\mathbf{S}}_0\to {}^3{\mathbf{P}}_0^{\mathbf{o}}$ clock transition in Al${}^{+}$
• Role of triple excitations in calculating different properties of Ba+
• Relativistic effects on the hyperfine structures of 2p4(3P)3p 2Do, 4Do and 4Po in 19F I
• An universal algorithm of calculating terms of atomic many-body perturbation theory
• A new formulation of the relativistic many-body theory of electric dipole moments of closed shell atoms