Development of the orbital-free approach for hetero-atomic systems
https://doi.org/10.17586/2220-8054-2016-7-6-1010-1016
Abstract
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.
About the Authors
V. G. Zavodinsky
Institute for Material Science
Russian Federation
Russian Federation
Khabarovsk, 680042, 153 Tikhookeanskaya str.
O. A. Gorkusha
Institute of Applied Mathematics
Russian Federation
Russian Federation
Khabarovsk, 680000, 54 Dzerzhinskogo str.
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Review
For citations:
Zavodinsky V.G., Gorkusha O.A. Development of the orbital-free approach for hetero-atomic systems. Nanosystems: Physics, Chemistry, Mathematics. 2016;7(6):1010-1016. https://doi.org/10.17586/2220-8054-2016-7-6-1010-1016
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