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New Orbital Free Simulation Method Based on the Density Functional Theory
Applied and Computational Mathematics
Volume 6, Issue 4, August 2017, Pages: 189-195
Received: Jul. 17, 2017; Accepted: Jul. 25, 2017; Published: Aug. 4, 2017
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Victor Zavodinsky, Institute for Material Science, Khabarovsk, Russia
Olga Gorkusha, Khabarovsk Department, Institute of Applied Mathematics, Khabarovsk, Russia
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A practical way to simulate multi-atomic systems without using of wave functions (orbitals) is proposed. Kinetic functionals for each type of atoms are constructed and then are used for complex systems. On examples of clusters containing Al, Si, C, and O it is shown that this method can describe structures and energies of multi-atomic systems not worse than the Kohn-Sham method but faster. Besides, it is demonstrated that the orbital-free version of the density functional theory may be used for finding equilibrium configurations of multi-atomic systems with covalent bonding. The equilibrium interatomic distances, interbonding angles and binding energies for Si3 and C3 clusters are found in good accordance with known data.
Orbital-free, Density Functional, Hetero-Atomic Systems, Interatomic Distances, Interbonding Angles
To cite this article
Victor Zavodinsky, Olga Gorkusha, New Orbital Free Simulation Method Based on the Density Functional Theory, Applied and Computational Mathematics. Vol. 6, No. 4, 2017, pp. 189-195. doi: 10.11648/j.acm.20170604.16
Copyright © 2017 Authors retain the copyright of this article.
This article is an open access article distributed under the Creative Commons Attribution License ( which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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