ON THE WAY TO MODELING LARGE NANOSYSTEMS AT THE ATOMIC LEVEL
( Pp. 11-16)

More about authors
Zavodinsky Victor G. Doctor of Physics and Mathematics, Professor; leader-researcher at the Khabarovsk Department of the Institute of Applied Mathematicks of the Russian Academy of Sciences. Khabarovsk, Russian Federation. E-mail: vzavod@mail.ru
Institute of Applied Mathematics of the Russian Academy of Sciences
Khabarovsk, Russian Federation Gorkusha Olga A. Candidate of Physics and Mathematics; senior researcher at the Khabarovsk Department of Institute of Applied Mathematics
Abstract:
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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Keywords:
modeling, the density functional, butalbitalin approach, dimers.


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