najoNanosystems: Physics, Chemistry, MathematicsНаносистемы: физика, химия, математика2220-80542305-7971Университет ИТМО10.17586/2220-8054-2016-7-6-1010-1016najo-839Research ArticlePHYSICSФИЗИКАDevelopment of the orbital-free approach for hetero-atomic systemsZavodinskyV. G.

Khabarovsk, 680042, 153 Tikhookeanskaya str.

vzavod@mail.ruGorkushaO. A.

Khabarovsk, 680000, 54 Dzerzhinskogo str.

o_garok@rambler.ruInstitute for Material ScienceRussian FederationInstitute of Applied MathematicsRussian Federation2016130820257610101016Copyright © Zavodinsky V.G., Gorkusha O.A., 20252025Zavodinsky V.G., Gorkusha O.A.Zavodinsky V.G., Gorkusha O.A.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://nanojournal.ifmo.ru/jour/article/view/839

The key problem of the orbital-free approach is calculation of kinetic energy, especially for hetero-atomic systems. In this work, we used the mono-atomic functionals of kinetic energy to construct the kinetic functionals of complicated systems. We constructed some atomic weights associated with densities of single atoms and then calculated kinetic functions for some atomic complexes. For the examples of SiC, SiAl, AlC, SiO and CO dimers we have demonstrated possibility of our approach to find equilibrium interatomic distances and dissociation energies for hetero-atomic systems.

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The authors declare that there are no conflicts of interest present.