New Orbital Free Simulation Method Based on the Density Functional Theory

Victor Zavodinsky; Olga Gorkusha

doi:doi:10.11648/j.acm.20170604.16

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New Orbital Free Simulation Method Based on the Density Functional Theory

Victor Zavodinsky, Olga Gorkusha

Published in Applied and Computational Mathematics (Volume 6, Issue 4)

Received: 17 July 2017 Accepted: 25 July 2017 Published: 4 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.

Published in	Applied and Computational Mathematics (Volume 6, Issue 4)
DOI	10.11648/j.acm.20170604.16
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), 2017. Published by Science Publishing Group

Keywords

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

References

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APA Style

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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ACS 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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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://article.sciencepublishinggroup.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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TY  - JOUR
T1  - New Orbital Free Simulation Method Based on the Density Functional Theory
AU  - Victor Zavodinsky
AU  - Olga Gorkusha
Y1  - 2017/08/04
PY  - 2017
N1  - https://doi.org/10.11648/j.acm.20170604.16
DO  - 10.11648/j.acm.20170604.16
T2  - Applied and Computational Mathematics
JF  - Applied and Computational Mathematics
JO  - Applied and Computational Mathematics
SP  - 189
EP  - 195
PB  - Science Publishing Group
SN  - 2328-5613
UR  - https://doi.org/10.11648/j.acm.20170604.16
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.
VL  - 6
IS  - 4
ER  -

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Author Information

Victor Zavodinsky

Institute for Material Science, Khabarovsk, Russia
Olga Gorkusha

Khabarovsk Department, Institute of Applied Mathematics, Khabarovsk, Russia

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APA Style

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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ACS 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

Copy | Download

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

Copy | Download

@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://article.sciencepublishinggroup.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}
}

Copy | Download

TY  - JOUR
T1  - New Orbital Free Simulation Method Based on the Density Functional Theory
AU  - Victor Zavodinsky
AU  - Olga Gorkusha
Y1  - 2017/08/04
PY  - 2017
N1  - https://doi.org/10.11648/j.acm.20170604.16
DO  - 10.11648/j.acm.20170604.16
T2  - Applied and Computational Mathematics
JF  - Applied and Computational Mathematics
JO  - Applied and Computational Mathematics
SP  - 189
EP  - 195
PB  - Science Publishing Group
SN  - 2328-5613
UR  - https://doi.org/10.11648/j.acm.20170604.16
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.
VL  - 6
IS  - 4
ER  -

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