Abstract
The fourth order Runge–Kutta method was used to solve the Thomas–Fermi–Dirac (TFD) equation. This method simplifies solving the TFD equation and improves the solution accuracy. The electron density of Cu at the Wigner–Seitz atomic radius was calculated as an example, using the TFD equation. The same method was used to calculate electron densities of other 24 elements at the Wigner–Seitz radius. These results demonstrate a successful application of the Thomas–Fermi– Dirac model in materials research.
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More From: Journal of Computational and Theoretical Nanoscience
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