A NEW STEP ON THE WAY TO MODELING OF BIG NANOSYSTEMS CONTAINED ATOMS OF DIFFERENTS TYPES
( Pp. 30-34)

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:
A new version of the orbital-free method of quantum-mechanics modeling of nanosystems is described in this paper in the framework of the density functional theory. The orbital-free approach can give a possibility to model huge systems (up to millions atoms); however, its development is interfered by difficulties of presentation of the kinetic energy functional. We propose to construct the kinetic energy functional of a complicated system from the functionals of single atoms using some weights the set for the each kind of atoms. On example of the SiC, SiAl, AlC, SiO and CO dimers we demonstrate a possibility of our approach to obtain the equilibrium interatomic distances and dissociation energies for the systems with atoms of different types.
How to Cite:
Zavodinsky V.G., Gorkusha O.A., (2016), A NEW STEP ON THE WAY TO MODELING OF BIG NANOSYSTEMS CONTAINED ATOMS OF DIFFERENTS TYPES. Computational Nanotechnology, 1: 30-34.
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Keywords:
the theory of density functional, butalbitalin approach, atoms of different types, the kinetic energy functional.