Lithuanian Journal of Physics article / Lietuvos fizikos žurnalo straipsnis

[PDF] http://dx.doi.org/10.3952/lithjphys.44204

Open access article / Atviros prieigos straipsnis

Lith. J. Phys. 44, 135–153 (2004)

MULTICONFIGURATION APPROACH IN THE STUDY OF ATOMIC SPECTRA
P. Bogdanovich
Vilnius University Research Institute of Theoretical Physics and Astronomy, A. Goštauto 12, LT-01108 Vilnius, Lithuania
E-mail: pavlas@itpa.lt

Received 25 February 2004

Dedicated to the 100th anniversary of Professor A. Jucys

The methods to account for the correlation effects in theoretical studies of the atomic spectra by the superposition of configurations, that were developed at the Department of Theory of Atom in the Institute of Theoretical Physics and Astronomy during 50 years since the creation of multiconfiguration equations, are briefly discussed.

Keywords: multiconfiguration approach, superposition of configurations, correlation corrections, radial orbital, energy spectra
PACS: 31.10.+z, 31.25.–v

DAUGIAKONFIGŪRACINIO ARTUTINUMO TAIKYMAS ATOMINIAMS SPEKTRAMS TIRTI
P. Bogdanovich
VU Teorinės fizikos ir astronomijos institutas, Vilnius, Lietuva

Apžvelgta daugiakonfigūracinio artutinumo metodų, sukurtų Teorinės fizikos ir astronomijos instituto Atomo teorijos skyriuje atomų bei jonų spektrinėms charakteristikoms tirti, plėtra per pastaruosius penkiasdešimt metų, pradedant nuo to laiko, kai prof. A. Jucys sukūrė daugiakonfigūracines lygtis. Trumpai aptartos tų lygčių sprendinių savybės bei galimybė juos pakeisti transformuotomis radialiosiomis orbitalėmis. Taip pat aprašyti būdai, leidžiantys efektyviai diagonalizuoti dideles energijos operatoriaus matricas, jeigu tik apatinis jų trikampis telpa kompiuterio operatyviojoje atmintyje, ir metodai, leidžiantys efektyviai parinkti pataisines konfigūracijas bei dešimtimis kartų mažinti naudojamų termų rinkinius. Aprašytų metodų taikymas iliustruotas keliais pavyzdžiais.

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