Nonuniform coordinate scaling requirements in density-functional theory
- 1 July 1990
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 42 (1) , 155-160
- https://doi.org/10.1103/physreva.42.155
Abstract
For the purpose of improving upon present approximate functionals, nonuniform coordinate scaling is introduced into density-functional theory, where (x,y,z)=λn(λx,y,z) is an example of a nonuniformly scaled electron density. Inequalities are derived for the exact noninteracting kinetic energy [n]. For example, []≤ [n]+[n]+ , where ,, and are the x,y, and z components of . Surprisingly, the gradient expansion through fourth order violates the inequalities. We also observe that the Thomas-Fermi approximation for ,, and the local-density approximation for the exchange-correlation energy, , do not distinguish between nonuniform scaling along different coordinates. That is, []=[] and []=[]. In contrast, for the true noninteracting kinetic energy it is proved that []≠[] for a general density without special symmetry, and corresponding inequalities are conjectured to apply as well to the exact . Moreover, incorrectly gives the same value for its x, y, and z components.
Keywords
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