An algorithm for calculating atomic D states with explicitly correlated Gaussian functions

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dc.contributor.authorSharkey, Keeper L.
dc.contributor.authorBubin, Sergiy
dc.contributor.authorAdamowicz, Ludwik
dc.date.accessioned2016-01-29T09:05:05Z
dc.date.available2016-01-29T09:05:05Z
dc.date.issued2011
dc.description.abstractAn algorithm for the variational calculation of atomic D states employing n-electron explicitly correlated Gaussians is developed and implemented. The algorithm includes formulas for the first derivatives of the Hamiltonian and overlap matrix elements determined with respect to the Gaussian nonlinear exponential parameters. The derivatives are used to form the energy gradient which is employed in the variational energy minimization. The algorithm is tested in the calculations of the two lowest D states of the lithium and beryllium atoms. For the lowest D state of Li the present result is lower than the best previously reported resultru_RU
dc.identifier.citationKeeper L. Sharkey, Sergiy Bubin, Ludwik Adamowicz; 2011; An algorithm for calculating atomic D states with explicitly correlated Gaussian functions; THE JOURNAL OF CHEMICAL PHYSICSru_RU
dc.identifier.urihttp://nur.nu.edu.kz/handle/123456789/1101
dc.language.isoenru_RU
dc.rightsAttribution-NonCommercial-ShareAlike 3.0 United States*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/3.0/us/*
dc.subjectResearch Subject Categories::NATURAL SCIENCES::Physicsru_RU
dc.subjectvariational calculationru_RU
dc.titleAn algorithm for calculating atomic D states with explicitly correlated Gaussian functionsru_RU
dc.typeArticleru_RU

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