Ab initio Calculations of Electric Dipole Polarizabilities in the Li, Na and K Atoms

A. Chakraborty; B. K. Sahoo

doi:10.1103/physreva.111.042807

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arXiv · 2502.10312

Ab initio Calculations of Electric Dipole Polarizabilities in the Li, Na and K Atoms

A. Chakraborty·B. K. Sahoo

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Abstract

We carry out first-principle calculations of scalar and tensor components of the static electric dipole polarizabilities of six low-lying states of lithium (Li), sodium (Na) and potassium (K) alkali atoms in the linear response approach. Results are compared from the Dirac-Hartree-Fock (DHF) method, third-order many-body perturbation theory (MBPT(3) method), random phase approximation (RPA) and singles and doubles approximated relativistic coupled-cluster theory (RCCSD method). We find the DHF and RPA results are close to each other, while the MBPT(3) and RCCSD results are close to each other. This suggests that pair-correlation effects play significant roles over core-polarization effects to determine these quantities accurately in the above alkali atoms. We also compare contributions arising through the core, core-valence and valence correlations through all the methods in Li, Na and K, which show that the core-valence contributions are negligibly small in all the methods and there is no particular trends of the core and valence correlation contributions with the size of the atom. Uncertainties to the RCCSD results are estimated to quote the final values, and they are compared with the previous calculations and experimental results.

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A. Chakraborty, B. K. Sahoo. 2025-02-14. Ab initio Calculations of Electric Dipole Polarizabilities in the Li, Na and K Atoms. https://doi.org/10.1103/physreva.111.042807

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