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- Verdebout, Simon, et al.
(författare)
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Atomic properties of neutral Ne using the LCFI method
- 2011
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Ingår i: Abstracts 43rd Conference of the European Group for Atomic Systems (EGAS). - : European Physical Society. ; , s. 156-156
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Konferensbidrag (övrigt vetenskapligt/konstnärligt)abstract
- The localised correlation function interaction (LCFI) method, based on the biorthonormal orbital transformations and e cient counter-transformations of the con guration interaction eigenvectors [1], was shown to be e cient for describing the total energy of the beryllium atom [2]. Each localized correlation function (LCF) is dedicated to the description of the electronic correlation associated to a given electron pair. Such functions are produced, using the multicon guration Hartree-Fock (MCHF) and Dirac-Hartree-Fock (MCDHF) variational methods, by optimizing the correlation functions and the mixing coe cients on a tailored con guration space. Applying the LCFI method to neon allows us to quantify the contribution of each localized correlation function to di erent atomic properties [3]. This investigation should turn out to be helpful in the development of e cient correlation models for larger systems. Neutral neon is a well-known benchmark example for testing many-body approaches. In the present work, we apply the LCFI method to the study of the three lowest terms 2p6 1S, 2p53s 3Po and 2p53s 1Po of neutral neon. We investigate the convergence pattern of the total energy, speci c mass shift and hyper ne structure parameters for the three considered states. These properties are computed for monitoring the quality of the total polyelectronic wave functions. We present the contribution of each LCF function on the di erent properties, and additionally discuss the multi-reference models adopted for reaching simultaneously good total and transition energies. A comparison between the results obtained with ATSP2K [4] and GRASP2K [5] should shed some light on the importance of the relativistic e ects on each LCF function.
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