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Optics and Spectroscopy, 2023 Volume 131, Issue 11, Pages 1549–1555 (Mi os1530)

Spectroscopy and physics of atoms and molecules

Direct calculation of transition matrix elements in relativistic coupled cluster theory

A. V. Oleinichenkoab, A. V. Zaitsevskiica, S. V. Kondratyevc, E. Eliavd

a The Petersburg Nuclear Physics Institute, The National Research Center "Kurchatov Institute", Gatchina, Russia
b Moscow Institute of Physics and Technology (National Research University), Dolgoprudny, Moscow Region
c Lomonosov Moscow State University, Moscow, Russia
d Tel Aviv University, Tel-Aviv, Israel

Abstract: A procedure for calculating transition matrix elements of one-electron property operators in many-electron systems within the relativistic Fock space coupled cluster theory is implemented. The procedure implies constructing an effective property operator accurate up to the second order in cluster amplitudes and ensures connectivity of its diagrammatic representation and exact size-consistency. The results of pilot calculations of electronic transition dipole moments between low-lying states and excited-state radiative lifetimes for Sr and Ra atoms are presented.

Keywords: relativistic coupled cluster theory, transition dipole moments, radiative lifetimes, generalized relativistic pseudopotentials.

Received: 14.10.2023
Revised: 20.10.2023
Accepted: 27.10.2023

DOI: 10.61011/OS.2023.11.57024.5658-23



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© Steklov Math. Inst. of RAS, 2026