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Modern Ab-initio Calculations Based on Tomas-Fermi-Dirac Theory with High-Pressure Environment

Received: 21 October 2016     Accepted: 7 November 2016     Published: 21 December 2016
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Abstract

Thomas-Fermi theory is an approximate method, which is widely used to describe the properties of matter at various hierarchical levels (atomic nucleus, atom, molecule, solid, etc.). Special development achieved using Thomas-Fermi theory to the theory of extreme states of matter appearing under high pressures, high temperatures or strong external fields. Relevant sections of physics and related sciences (astrophysics, quantum chemistry, a number of applied sciences) determine the scope of Thomas-Fermi theory. Popularity Thomas-Fermi theory is related to its relative simplicity, clarity and versatility. The latter means that result of the calculation by Thomas-Fermi theory applies immediately to all chemical elements: the transition from element to element is as simple scale transformation. These features make it highly convenient tool for qualitative and, in many cases, quantitative analysis.

Published in American Journal of Quantum Chemistry and Molecular Spectroscopy (Volume 1, Issue 1)
DOI 10.11648/j.ajqcms.20170101.11
Page(s) 1-6
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), 2016. Published by Science Publishing Group

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Keywords

Quantum Mechanics, Ab-initio Calculations, Thomas-Fermi Theory, Material Science, Temperature and Pressure Environment, Supercomputer Calculations, Nanostructures, Ab-initio Molecular Dynamics, Numerical Methods

References
[1] Kirzhnits, D. A.; Lozovik, Y. E.; Shpatakovskaya, G. V. Sov. Phys. Usp. 1975, 18, 649.
[2] Dirac, P. Proc. Cambr. Philos. Soc. 1930, 26, 376.
[3] Thomas, L. Proc. Cambr. Philos. Soc. 1927, 23, 542.
[4] Fermi, E. Rend. Accad. Naz. Lincei 1927, 6, 602.
[5] Barnes, J. F. Quantum- and correlation-corrected Thomas-Fermi-Dirac equation. Phys. Rev. 140, 721-726 (1965).
[6] Barnes, J. F. Los Alamos Scientific Laboratory of the University of California, 1965.
[7] Karpov, V. Y.; Shpatakovskaya, G. V. Journal of Experimental and Theoretical Physics Letters 2013, 98, 348-353.
[8] Shpatakovskaya, G. V. Journal Physics-Uspekhi. 2012, 55, 429-464.
[9] H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188, 1976.
[10] F. Birch, J. Geophys. Res. 83, 1257, 1978.
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  • APA Style

    Sergey Seriy. (2016). Modern Ab-initio Calculations Based on Tomas-Fermi-Dirac Theory with High-Pressure Environment. American Journal of Quantum Chemistry and Molecular Spectroscopy, 1(1), 1-6. https://doi.org/10.11648/j.ajqcms.20170101.11

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    ACS Style

    Sergey Seriy. Modern Ab-initio Calculations Based on Tomas-Fermi-Dirac Theory with High-Pressure Environment. Am. J. Quantum Chem. Mol. Spectrosc. 2016, 1(1), 1-6. doi: 10.11648/j.ajqcms.20170101.11

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    AMA Style

    Sergey Seriy. Modern Ab-initio Calculations Based on Tomas-Fermi-Dirac Theory with High-Pressure Environment. Am J Quantum Chem Mol Spectrosc. 2016;1(1):1-6. doi: 10.11648/j.ajqcms.20170101.11

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  • @article{10.11648/j.ajqcms.20170101.11,
      author = {Sergey Seriy},
      title = {Modern Ab-initio Calculations Based on Tomas-Fermi-Dirac Theory with High-Pressure Environment},
      journal = {American Journal of Quantum Chemistry and Molecular Spectroscopy},
      volume = {1},
      number = {1},
      pages = {1-6},
      doi = {10.11648/j.ajqcms.20170101.11},
      url = {https://doi.org/10.11648/j.ajqcms.20170101.11},
      eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajqcms.20170101.11},
      abstract = {Thomas-Fermi theory is an approximate method, which is widely used to describe the properties of matter at various hierarchical levels (atomic nucleus, atom, molecule, solid, etc.). Special development achieved using Thomas-Fermi theory to the theory of extreme states of matter appearing under high pressures, high temperatures or strong external fields. Relevant sections of physics and related sciences (astrophysics, quantum chemistry, a number of applied sciences) determine the scope of Thomas-Fermi theory. Popularity Thomas-Fermi theory is related to its relative simplicity, clarity and versatility. The latter means that result of the calculation by Thomas-Fermi theory applies immediately to all chemical elements: the transition from element to element is as simple scale transformation. These features make it highly convenient tool for qualitative and, in many cases, quantitative analysis.},
     year = {2016}
    }
    

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    AB  - Thomas-Fermi theory is an approximate method, which is widely used to describe the properties of matter at various hierarchical levels (atomic nucleus, atom, molecule, solid, etc.). Special development achieved using Thomas-Fermi theory to the theory of extreme states of matter appearing under high pressures, high temperatures or strong external fields. Relevant sections of physics and related sciences (astrophysics, quantum chemistry, a number of applied sciences) determine the scope of Thomas-Fermi theory. Popularity Thomas-Fermi theory is related to its relative simplicity, clarity and versatility. The latter means that result of the calculation by Thomas-Fermi theory applies immediately to all chemical elements: the transition from element to element is as simple scale transformation. These features make it highly convenient tool for qualitative and, in many cases, quantitative analysis.
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Author Information
  • Material Science Department, Institute of Dynamic Systems, Komsomolsk-on-Amur City, Russian Federation

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