Shell-correction method

In Section 3 we have formulated Strutinsky s shell-correction method in the framework of the analytic HFR scheme, for single open-shell atoms and molecules in their ground state. The consideration of two or many open-shell systems could be performed following the same pattern. Both the averaged part of the energy, E,jp, and its first-order shell-correction part, 8,E pr, have been derived in analytic form, and the self-consistent process for determining them has been described. 

We have performed calculations aimed at testing the applicability of Strutinsky s shell-correction method to atoms and also at investigating the main features of the irregular part 5,Ej of Ehfr as a function of the atomic number Z. For this... 

STRUTINSKY S SHELL-CORRECTION METHOD IN THE EXTENDED KOHN-SHAM SCHEME APPLICATION TO THE IONIZATION POTENTIAL, ELECTRON AFFINITY, ELECTRONEGATIVITY AND CHEMICAL HARDNESS OF ATOMS... 

In what follows we briefly recall the essentials of Strutinsky s shell-correction method and its formulation in the EKS DFT frame, referring to Refs [10,11] for details. 

Strutinsk/s shell correction method enables the calculation of the static nuclear energy surface as a function of deformation parameters and neutron (or proton) number (see in O Sect. 2.3.1.5). The total energy of nuclei is obtained as a sum of the shell (fish), liquid drop (fihD), and rotational kinetic energies ... 

Strutinsky s macroscopic-microscopic or shell correction method (SCM) amounts to correcting the LDM energy according to... 

In the following, we will present jellium-related theoretical approaches (specifically the shell-correction method (SCM) and variants thereof) appropriate for describing shell effects, energetics and decay pathways of metal-cluster fragmentation processes (both the monomer/dimer dissociation and fission), which were inspired by the many similarities with the physics of shell effects in atomic nuclei (Section 4.2). In Section 4.3, we will compare the experimental trends with the resulting theoretical SCM interpretations, and in addition we will discuss theoretical results from first-principles MD simulations (Section 4.3.3.1). Section 4.4 will discuss some of the latest insights concerning the importance of electronic-entropy and finite-temperature effects. Finally, Section 4.5 will provide a summary. 

Delchev, Y.I., A.I. Kuleff, J. Maruani, T. Mineva, and F. Zahariev. 2006. Strutinsky s shell-correction method in the extended Kohn-Sham scheme Application to the ionization potential, electron affinity, electroneg ativity and chemical hardness of atoms. In Recent Advances in the Theory of Chemical and Physical Systems, edited by Jean-Pierre Julien, Jean Maruani, and Didier Mayou, 159-177. New York Springer-Verlag. 

I. Ragnarsson, Some applications of the shell correction method, Nashville, 1979, p. 367 see also the systematic study - C. Ekstrdm, Nuclear single-particle structure derived from spins and moments of long isotopic chains, CERN, 1981. 

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