Modern Ab-initio Calculations Based on Tomas-Fermi-Dirac Theory with High-Pressure Environment
American Journal of Quantum Chemistry and Molecular Spectroscopy
Volume 1, Issue 1, December 2017, Pages: 1-6
Received: Oct. 21, 2016;
Accepted: Nov. 7, 2016;
Published: Dec. 21, 2016
Views 2004 Downloads 93
Sergey Seriy, Material Science Department, Institute of Dynamic Systems, Komsomolsk-on-Amur City, Russian Federation
Follow on us
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.
Quantum Mechanics, Ab-initio Calculations, Thomas-Fermi Theory, Material Science, Temperature and Pressure Environment, Supercomputer Calculations, Nanostructures, Ab-initio Molecular Dynamics, Numerical Methods
To cite this article
Modern Ab-initio Calculations Based on Tomas-Fermi-Dirac Theory with High-Pressure Environment, American Journal of Quantum Chemistry and Molecular Spectroscopy.
Vol. 1, No. 1,
2017, pp. 1-6.
Copyright © 2016 Authors retain the copyright of this article.
This article is an open access article distributed under the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/
) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Kirzhnits, D. A.; Lozovik, Y. E.; Shpatakovskaya, G. V. Sov. Phys. Usp. 1975, 18, 649.
Dirac, P. Proc. Cambr. Philos. Soc. 1930, 26, 376.
Thomas, L. Proc. Cambr. Philos. Soc. 1927, 23, 542.
Fermi, E. Rend. Accad. Naz. Lincei 1927, 6, 602.
Barnes, J. F. Quantum- and correlation-corrected Thomas-Fermi-Dirac equation. Phys. Rev. 140, 721-726 (1965).
Barnes, J. F. Los Alamos Scientific Laboratory of the University of California, 1965.
Karpov, V. Y.; Shpatakovskaya, G. V. Journal of Experimental and Theoretical Physics Letters 2013, 98, 348-353.
Shpatakovskaya, G. V. Journal Physics-Uspekhi. 2012, 55, 429-464.
H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188, 1976.
F. Birch, J. Geophys. Res. 83, 1257, 1978.