2013
DOI: 10.1088/0953-4075/46/8/085003
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A partitioned correlation function interaction approach for describing electron correlation in atoms

Abstract: The traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis. For atoms with many closed core shells, or complicated shell structures, a large orbital basis is needed to saturate the different electron correlation effects such as valence, core-valence and correlation within the core shells. The large orbital basis leads to massive configuration state function (CSF) expansions that are difficult to handle, even on large compute… Show more

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Cited by 35 publications
(39 citation statements)
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“…The agreement is slightly better for the magnetic dipole constants than for the electric quadrupole constants. This is due to the more oscillating and slowly convergent behavior of the latter with respect to the increasing set of active orbitals [44]. Note that we had to scale the data provided by Litzén et al [43] (I = 1, µ I = 1µ N and Q = 1 barn) for allowing the comparison with our "normalized" hyperfine constants.…”
Section: Resultsmentioning
confidence: 99%
“…The agreement is slightly better for the magnetic dipole constants than for the electric quadrupole constants. This is due to the more oscillating and slowly convergent behavior of the latter with respect to the increasing set of active orbitals [44]. Note that we had to scale the data provided by Litzén et al [43] (I = 1, µ I = 1µ N and Q = 1 barn) for allowing the comparison with our "normalized" hyperfine constants.…”
Section: Resultsmentioning
confidence: 99%
“…With respect to the fact that there are relatively large uncertainties in the calculation of mass shift factors, the partitioned correlation function interaction (PCFI) approach [52] will be a promising method for calculating the isotope shifts more accurately, which can capture the different electron correlations flexible and accurate.…”
Section: Discussionmentioning
confidence: 99%
“…For occupied orbitals, optimized radial functions can be obtained by applying the variational principal of an energy expression. However, when correlation orbitals are to be determined, the most effective orbitals are those that are in the same region of space as the occupied orbitals for a given type of correlation, as has been shown in partitioned configuration interaction (PCFI) studies [13]. In this work, we consider two regions: the 3s, 3p, 3d region for valence-valence (VV) correlation and the 2s, 2p region for core-valence (CV) and core-core (CC) correlations.…”
Section: Multiconfiguration Dirac-hartree-fock (Mcdhf) and Configuratmentioning
confidence: 99%