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arXiv · 1307.4235

Potential functionals versus density functionals

Attila Cangi·E. K. U. Gross·Kieron Burke
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Abstract

Potential functional approximations are an intriguing alternative to density functional approximations. The potential functional that is dual to the Lieb density functional is defined and properties given. The relationship between Thomas-Fermi theory as a density functional and as a potential functional is derived. The properties of several recent semiclassical potential functionals are explored, especially in their approach to the large particle number and classical continuum limits. The lack of ambiguity in the energy density of potential functional approximations is demonstrated. The density-density response function of the semiclassical approximation is calculated and shown to violate a key symmetry condition.

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Attila Cangi, E. K. U. Gross, Kieron Burke. 2013-07-16. Potential functionals versus density functionals. https://doi.org/10.1103/physreva.88.062505

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