Exploration of near the origin and the asymptotic behaviors of the Kohn-Sham kinetic energy density for two-dimensional quantum dot systems with parabolic confinement.
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Abstract | :
The behaviors of the positive definite Kohn-Sham kinetic energy density near the origin and at the asymptotic region play a major role in designing meta-generalized gradient approximations (meta-GGAs) for exchange in low-dimensional quantum systems. It is shown that near the origin of the parabolic quantum dot, the Kohn-Sham kinetic energy differs from its von Weizsäcker counterpart due to the p orbital contributions, whereas in the asymptotic region, the difference between the above two kinetic energy densities goes as ∼ρ(r)r2. All these behaviors have been explored using the two-dimensional isotropic quantum harmonic oscillator as a test case. Several meta-GGA ingredients are then studied by making use of the above findings. Also, the asymptotic conditions for the exchange energy density and the potential at the meta-GGA level are proposed using the corresponding behaviors of the two kinetic energy densities. |
Year of Publication | :
2018
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Journal | :
The Journal of chemical physics
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Volume | :
148
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Issue | :
2
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Number of Pages | :
024111
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Date Published | :
2018
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ISSN Number | :
0021-9606
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URL | :
https://dx.doi.org/10.1063/1.5009495
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DOI | :
10.1063/1.5009495
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Short Title | :
J Chem Phys
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