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 |
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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 |
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2018
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Journal |
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The Journal of chemical physics
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Volume |
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148
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Issue |
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2
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Number of Pages |
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024111
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Date Published |
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2018
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ISSN Number |
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0021-9606
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URL |
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https://dx.doi.org/10.1063/1.5009495
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DOI |
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10.1063/1.5009495
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Short Title |
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J Chem Phys
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