Extended Kohn-Sham hardness

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

Abstract. Calculations of the first-order shell corrections of the ionization potential, 6il, electron affinity, 5 A, electronegativity, ix, and chemical hardness. Sir] are performed for elements from B to Ca, using the previously described Strutinsky averaging procedure in the frame of the extended Kohn-Sham scheme. A good agreement with the experimental results is obtained, and the discrepancies appearing are discussed in terms of the approximations made. 

In the next section we shall recall the definitions of the chemical concepts relevant to this paper in the framework of DFT. In Section 3 we briefly review Strutinsky s averaging procedure and its formulation in the extended Kohn-Sham (EKS) scheme. The following section is devoted to the presentation and discussion of our results for the residual, shell-structure part of the ionization potential, electron affinity, electronegativity, and chemical hardness for the series of atoms from B to Ca. The last section will present some conclusions. 

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. 

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