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Computational nanotechnology, 2019, Volume 6, Issue 3, Pages 80–85
DOI: https://doi.org/10.33693/2313-223X-2019-6-3-80-85 (Mi cn262) 		 
05.13.00 INFORMATICS, COMPUTER FACILITIES AND MANAGEMENT
05.13.18 MATHEMATICAL MODELING, NUMERICAL METHODS AND COMPLEX PROGRAMS

Full-electron orbital-free modeling method for atomic systems: the first step

V. G. Zavodinskóa, O. A. Gorkushab

a Institute for Materials Science of the Russian Academy of Sciences
b Khabarovsk Department of Institute of Applied Mathematics of the Russian Academy of Sciences
DOI: https://doi.org/10.33693/2313-223X-2019-6-3-80-85
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 Li$_2$, Be$_2$, B$_2$, C$_2$, N$_2$, O$_2$, F$_2$, Na$_2$, Mg$_2$, Al$_2$, Si$_2$, P$_2$, S$_2$ and Cl$_2$, as well as for C$_3$, C$_{24}$ and C$_{60}$ systems in good accordance to other theoretical and experimental data.
Keywords: quantummodeling, density functional theory, orbital-free approach, kinetic fuctional.
Document Type: Article
Language: Russian
Citation: V. G. Zavodinskó, O. A. Gorkusha, “Full-electron orbital-free modeling method for atomic systems: the first step”, Comp. nanotechnol., 6:3 (2019), 80–85
Citation in format AMSBIB
\Bibitem{ZavGor19}
\by V.~G.~Zavodinskó, O.~A.~Gorkusha
\paper Full-electron orbital-free modeling method for atomic systems: the first step
\jour Comp. nanotechnol.
\yr 2019
\vol 6
\issue 3
\pages 80--85
\mathnet{http://mi.mathnet.ru/cn262}
\crossref{https://doi.org/10.33693/2313-223X-2019-6-3-80-85}
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