This article is cited in 4 papers

Atomic clusters

Quantum-mechanical modeling without wave functions

V. G. Zavodinskу^a, O. A. Gorkusha<sup>b

a</sup> Institute for Material Studies, Khabarovsk Division, Far-Eastern Branch of the Russian Academy of Sciences, Khabarovsk
^b Khabarovsk Division of the Institute for Applied Mathematics, Far Eastern Branch, Russian Academy of Sciences

Abstract: It has been shown that the variational principle can be used as the practical way to find the electron density and the total energy in terms of the density functional theory without solving the Kohn-Sham equations (the so-called orbital-free approach). The equilibrium interatomic distances and binding energies found using examples of diatomic systems Si$_2$, Al$_2$, and P$_2$ are in good agreement with the published data. The results obtained for Si–Al, Si–P, and Al–P dimers are also close to the results obtained by the Kohn–Sham method.

Received: 25.03.2014

 English version: Physics of the Solid State, 2014, 56:11, 2329–2335

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