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Wiley, International Journal of Quantum Chemistry, 4(99), p. 265-276, 2004

DOI: 10.1002/qua.20051

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Strutinsky's shell‐correction method in the extended Kohn–Sham scheme for the investigation of binding energies of atoms and cations in the ground state

Journal article published in 2004 by Y.-A. I. Delchev, Kuleff Ai, A. I. Kuleff ORCID, T.-Z. Mineva, F. Zahariev, J. Maruani
This paper is available in a repository.
This paper is available in a repository.

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Abstract

We performed self-consistent calculations of the oscillating part of the ground-state energy of atoms and cations from Be through Ca, using Strutinsky's shell-correction method in the framework of the extended Kohn–Sham scheme. New “transition state” numbers in the Taylor series expansion of the ground-state energy are introduced, allowing the elimination of the second-order shell-correction term. We show that the application of this procedure yields practically identical results whether it is performed self-consistently or not, and even the first-order term of the shell-correction series gives a good approximation. Oscillations in the shell-correction energy of cations appear amplified with respect to those of the corresponding isoelectronic neutral atoms. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004