<i>Ab initio</i> calculations of electric dipole polarizabilities in the Li, Na, and K atoms

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-metal 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-metal 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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Publication Details

Journal
Physical review. A/Physical review, A
Published
2025-04-07
DOI
https://doi.org/10.1103/physreva.111.042807
Citations
3
Primary Topic
Atomic and Molecular Physics
Type
article
Field-Weighted Citation Impact
3.74

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article

Ab initio calculations of electric dipole polarizabilities in the Li, Na, and K atoms

B. K. Sahoo, A. Chakraborty
3 citations
Physical review. A/Physical review, A
Atomic and Molecular Physics
3.74
article

Ab initio calculations of electric dipole polarizabilities in the Li, Na, and K atoms

B. K. Sahoo, A. Chakraborty
article en
3 citations

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-metal 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-metal 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.

Physical review. A/Physical review, AVol. 111(4)
Physical Research Laboratory (IN)
Arthritis National Research Foundation
Openalex Percentile: Top 8%
Atomic and Molecular Physics
3.74
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