Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 134, Issue 9, Pages -Publisher
SPRINGER
DOI: 10.1007/s00214-015-1711-x
Keywords
Orbital-free DFT; Atomic shell structure; Pauli potential; Kinetic energy density; Atoms
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Funding
- Alexander von Humboldt foundation
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A new group of shell-structure-based functionals, which rely on proper representation of the atomic shell structure in real space, is introduced. Starting from the model of a perfect piecewise exponential decaying electron density, an analytical expression for the kinetic energy density including two parameters is given. It is shown that parameter values which lead to a proper shell structure in real space give rise to suitable kinetic energy functionals.
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