A Partitioned Correlation Function Approach for Atomic Properties (Washington)

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A Partitioned Correlation Function Approach for Atomic Properties (Washington)

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dc.contributor.author Verdebout, Simon sv
dc.contributor.author Rynkun, Pavel sv
dc.contributor.author Gaigalas, Gediminas sv
dc.contributor.author Froese Fischer, Charlotte sv
dc.contributor.author Godefroid, Michel sv
dc.contributor.author Jönsson, Per en_US
dc.date.accessioned 2012-12-20T14:26:12Z
dc.date.available 2012-12-20T14:26:12Z
dc.date.issued 2012 en_US
dc.identifier.uri http://hdl.handle.net/2043/14680
dc.description.abstract Variational methods are used for targeting specific correlation effects by tailoring the configuration space. Independent sets of correlation orbitals, embedded in partitioned correlation functions (PCFs), are produced from multiconfiguration Hartree-Fock (MCHF) and DiracHartree-Fock (MCDHF) calculations. These non-orthogonal functions span configuration state function (CSF) spaces that are coupled to each other by solving the associated generalized eigenvalue problem. The Hamiltonian and overlap matrix elements are evaluated using the biorthonormal orbital transformations and efficient counter-transformations of the configuration interaction eigenvectors [1]. This method was successfully applied for describing the total energy of the ground state of beryllium [2]. Using this approach, we demonstrated the fast energy convergence in comparison with the conventional SD-MCHF method optimizing a single set of orthonormal one-electron orbitals for the complete configuration space. In the present work, we investigate the Partitioned Correlation Function Interaction (PCFI) approach for the two lowest states of neutral lithium, i.e. 1s 2 2s 2 S and 1s 2 2p 2 P o . For both states, we evaluate the total energy, as well as the expectation values of the specific mass shift operator, the hyperfine structure parameters and the transition probabilities using different models for tailoring the configuration space. We quantify the “constraint effect” due to the use of fixed PCF eigenvector compositions and illustrate the possibility of a progressive deconstraint, up to the non-orthogonal configuration interaction limit case. The PCFI estimation of the position of the quartet system relative to the ground state of B I will also be presented. The PCFI method leads to an impressive improvement in the convergence pattern of all the spectroscopic properties. As such, Li I, Be I and B I constitute perfect benchmarks for the PCFI method. For larger systems, it becomes hopeless to saturate a single common set of orthonormal orbitals and the PCFI method is a promising approach for getting high quality correlated wave functions. The present study constitutes a major step in the current developments of both atsp2K and grasp2K packages that adopt the biorthonormal treatment for estimating energies, isotope shifts, hyperfine structures and transition probabilities. en_US
dc.format.extent 1
dc.language.iso eng en_US
dc.subject.classification Sciences en_US
dc.title A Partitioned Correlation Function Approach for Atomic Properties (Washington) en_US
dc.type Conference Meeting abstract en_US
dc.relation.url http://physics.nist.gov/Icamdata/index.php?view=program en_US
dc.contributor.department Malmö University. School of Technology en
dc.subject.srsc Research Subject Categories::NATURAL SCIENCES en_US
dc.identifier.url http://physics.nist.gov/Icamdata/PDF/Abstracts/ICAMDATA_Abstracts_full.pdf
dc.relation.ispartofpublication Program and Abstracts : Eighth International Conference on Atomic and Molecular Data and Their Applications: ICAMDATA 8;
dcterms.description.conferenceName International Conference on Atomic and Molecular Data and Their Applications (ICAMDATA)
dcterms.description.conferencePlace Washington ,USA
dcterms.description.conferenceYear 2012
dc.format.ePage 118
dc.format.sPage 118
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