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Open AccessArticle

Mixed Basis Sets for Atomic Calculations

by Mikhail Kozlov 1,2,* and Ilya Tupitsyn 1,3
Petersburg Nuclear Physics Institute of NRC “Kurchatov Institute”, 188300 Gatchina, Russia
Department of Physics, St. Petersburg Electrotechnical University“LETI”, Prof. Popov Str. 5, 197376 St. Petersburg, Russia
Department of Physics, St. Petersburg State University, Ulianovskaya 1, Petrodvorets, 198504 St. Petersburg, Russia
Author to whom correspondence should be addressed.
Atoms 2019, 7(3), 92;
Received: 23 August 2019 / Revised: 15 September 2019 / Accepted: 16 September 2019 / Published: 19 September 2019
Many numerical methods of atomic calculations use one-electron basis sets. These basis sets must meet rather contradictory requirements. On the one hand, they must include physically justified orbitals, such as Dirac–Fock ones, for the one-electron states with high occupation numbers. On the other hand, they must ensure rapid convergence of the calculations in respect to the size of the basis set. It is difficult to meet these requirements using a single set of orbitals, while merging different subsets may lead to linear dependence and other problems. We suggest a simple unitary operator that allows such merging without aforementioned complications. We demonstrated robustness of the method on the examples of Fr and Au. View Full-Text
Keywords: B-splines; configuration interaction; Dirac-Fock and virtual orbitals B-splines; configuration interaction; Dirac-Fock and virtual orbitals
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Kozlov, M.; Tupitsyn, I. Mixed Basis Sets for Atomic Calculations. Atoms 2019, 7, 92.

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