Geodesic
Development of an orbital-free approach for simulation of multi-atomic nanosystems with covalent bonds
Nanosistemy: fizika, himiâ, matematika, Tome 7 (2016) no. 3, pp. 427-432

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On the example of the three-atomic clusters $\mathrm{Al}_3$, $\mathrm{Si}_3$, and $\mathrm{C}_3$, it is shown that an orbital-free version of the density functional theory may be used for finding equilibrium configurations of multi-atomic systems with both metallic and covalent bonding. The equilibrium interatomic distances, interbonding angles and binding energies are found to be in good agreement with known data.
Keywords: Orbital-free, density functional, covalent bonding, angle dependence. 
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     author = {V. G. Zavodinsk{\cyru} and O. A. Gorkusha},
     title = {Development of an orbital-free approach for simulation of multi-atomic nanosystems with covalent bonds},
     journal = {Nanosistemy: fizika, himi\^a, matematika},
     pages = {427--432},
     publisher = {mathdoc},
     volume = {7},
     number = {3},
     year = {2016},
     language = {en},
     url = {http://geodesic.mathdoc.fr/item/NANO_2016_7_3_a4/}
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V. G. Zavodinskу; O. A. Gorkusha. Development of an orbital-free approach for simulation of multi-atomic nanosystems with covalent bonds. Nanosistemy: fizika, himiâ, matematika, Tome 7 (2016) no. 3, pp. 427-432. http://geodesic.mathdoc.fr/item/NANO_2016_7_3_a4/