Shomenov, Toreniyaz2024-07-302024-07-302024-06-30Shomenov T. (2024) PRECISE VARIATIONAL CALCULATIONS OF S e , P e , AND De STATES OF FEW-ELECTRON ATOMS. NAZARBAYEV UNIVERSITY SCHOOL OF SCIENCE & HUMANITIEShttps://nur.nu.edu.kz/handle/123456789/8164Thanks to the advancements in modern computer technology, it is now possible to compute the spectrum of small atoms and molecules with a degree of precision that is comparable with that of high-resolution spectroscopic experiments.Theoretical formulations, derived directly from the fundamental principles of quantum mechanics, have been developed and implemented on high-performance computer (HPC) clusters for conducting large scale quantum mechanical calculations. These computational codes, including those and the formalism summarized in this dissertation, are primarily used to enhance, predict, and validate the total energies corresponding to an angular momentum state of specific systems.en-USAttribution-ShareAlike 3.0 United Statestype of access: open accessExplicitly Correlated GaussiansRayleigh-Ritz variational methodhigh-precision calculationsPhD thesis