( Pp. 11-16)

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Zavodinsky Victor G. doktor fizikomatematicheskih nauk, professor; veduschiy nauchnyy sotrudnik
Institute of Applied Mathematics of the Russian Academy of Sciences
Khabarovsk, Russian Federation Gorkusha Olga A. kandidat fizikomatematicheskih nauk; starshiy nauchnyy sotrudnik
Institute of Applied Mathematics of the Russian Academy of Sciences
Khabarovsk, Russian Federation
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It is shown that the variation principle can be used as a practical way to find the electron density and the total energy in the frame of the density functional theory without solving of the Kohn-Sham equation (so called orbital-free approach). On examples of dimers Na 2, Al 2, Si 2, P 2, K 2, Ga 2, Ge 2 and As 2 the equilibrium interatomic distances and binding energies were calculated in good comparison with published data. Results for Si-Al, Si-P, and Al-P dimers are close to results of Kohn-Sham calculations
How to Cite:
Zavodinsky V.G., Gorkusha O.A., (2014), ON THE WAY TO MODELING LARGE NANOSYSTEMS AT THE ATOMIC LEVEL. Computational Nanotechnology, 1: 11-16.
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modeling, the density functional, butalbitalin approach, dimers.