APPLICATION OF ORBITAL-FREE APPROACH TO SIMULATION OF MULTI ATOMIC SYSTEMS WITH VARIOUS DIRECTIONS OF INTERATOMIC BONDS
( Pp. 24-29)

More about authors
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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Abstract:
On the example of the three-atomic clusters Al3, Si3 and C3 it is shown that the orbital-free version of the density functional theory may be used for finding equilibrium configurations of multi atomic systems with both the metallic and covalent bonding. The equilibrium interatomic distances, interbonding angles and binding energies are found in good accordance with known data.
How to Cite:
Zavodinsky V.G., Gorkusha O.A., (2016), APPLICATION OF ORBITAL-FREE APPROACH TO SIMULATION OF MULTI ATOMIC SYSTEMS WITH VARIOUS DIRECTIONS OF INTERATOMIC BONDS. Computational Nanotechnology, 1 => 24-29.
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V.G. Zavodinsky, O.A. Gorkusha. A practical way to develop the orbital-free density functional calculations. Physical Science International Journal, 2014, 4(6), 880-891;
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V.G. Zavodinsky O.A. Gorkusha. A new Orbital-Free Approach for Density Functional Modeling of Large Molecules and Nanoparticles. Modeling and Numerical Simulation of Material Science, 2015, 5, 39-47.
Keywords:
Modeling, the density functional, butalbitalin approach, the trimers, covalent bonds.


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