Applied and Computational Mathematics

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New Orbital Free Simulation Method Based on the Density Functional Theory

Received: 17 July 2017    Accepted: 25 July 2017    Published: 04 August 2017
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Abstract

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.

DOI 10.11648/j.acm.20170604.16
Published in Applied and Computational Mathematics (Volume 6, Issue 4, August 2017)
Page(s) 189-195
Creative Commons

This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2024. Published by Science Publishing Group

Keywords

Orbital-free, Density Functional, Hetero-Atomic Systems, Interatomic Distances, Interbonding Angles

References
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Author Information
  • Institute for Material Science, Khabarovsk, Russia

  • Khabarovsk Department, Institute of Applied Mathematics, Khabarovsk, Russia

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    Victor Zavodinsky, Olga Gorkusha. (2017). New Orbital Free Simulation Method Based on the Density Functional Theory. Applied and Computational Mathematics, 6(4), 189-195. https://doi.org/10.11648/j.acm.20170604.16

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    Victor Zavodinsky; Olga Gorkusha. New Orbital Free Simulation Method Based on the Density Functional Theory. Appl. Comput. Math. 2017, 6(4), 189-195. doi: 10.11648/j.acm.20170604.16

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    AMA Style

    Victor Zavodinsky, Olga Gorkusha. New Orbital Free Simulation Method Based on the Density Functional Theory. Appl Comput Math. 2017;6(4):189-195. doi: 10.11648/j.acm.20170604.16

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  • @article{10.11648/j.acm.20170604.16,
      author = {Victor Zavodinsky and Olga Gorkusha},
      title = {New Orbital Free Simulation Method Based on the Density Functional Theory},
      journal = {Applied and Computational Mathematics},
      volume = {6},
      number = {4},
      pages = {189-195},
      doi = {10.11648/j.acm.20170604.16},
      url = {https://doi.org/10.11648/j.acm.20170604.16},
      eprint = {https://download.sciencepg.com/pdf/10.11648.j.acm.20170604.16},
      abstract = {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.},
     year = {2017}
    }
    

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    AB  - 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.
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