Reinvestigation of the ideal atomic shell structure and its application in orbital-free density functional theory

• It is shown how to determine the ideal shell radii solely as a function of the nuclear charge. With the help of those ideal shell radii, an approximation to the Pauli potential for atoms in their groundstate can be constructed. The so-called SSB-ideal potential (shell structure-based) yields self-consistent orbital-free electron densities with proper atomic shell structure from Hohenberg-Kohn variational principle.

Ämnesord

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

Nyckelord

Atomic shell structure; Pauli potential; Orbital-free DFT; Atoms

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