FULL-ELECTRON ORBITAL-FREE MODELING METHOD FOR ATOMIC SYSTEMS: THE FIRST STEP
( Pp. 80-85)

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:
We studied an opportunity to develop a full-potential orbital-free method for modeling of multi-atomic systems using results of Kohn-Sham calculations for single atoms. We have obtained equilibrium bond lengths and binding energies for dimers Li2, Be2, B2, C2, N2, O2, F2, Na2, Mg2, Al2, Si2, P2, S2 & Cl2, as well as for C3, C24 and C60 systems in good accordance to other theoretical and experimental data.
How to Cite:
Zavodinsky V.G., Gorkusha O.A., (2019), FULL-ELECTRON ORBITAL-FREE MODELING METHOD FOR ATOMIC SYSTEMS: THE FIRST STEP. Computational Nanotechnology, 3: 80-85. DOI: 10.33693/2313-223X-2019-6-3-80-85
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