Abstract
Starting from the Hohenberg‐Kohn functional we show that when the energy density is given as a function of ρ and ∇ρ, i.e., ξ = ξ(ρ, ∇ρ), the condition ∇ρ · n = 0 (which was found by Bader et al. to define virial fragments), appears as a natural boundary condition for the variation of this functional. We also show that when the energy density includes second order derivatives (∇2ρ) this condition is necessary but not sufficient to guarantee the vanishing of the variation. The implications of these results are discussed in the context of a density functional theory for virial fragments.
Original language | English (US) |
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Pages (from-to) | 927-935 |
Number of pages | 9 |
Journal | International Journal of Quantum Chemistry |
Volume | 21 |
Issue number | 5 |
DOIs | |
State | Published - May 1982 |
Externally published | Yes |
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry