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Validity of power functionals for a homogeneous electron gas in reduced-density-matrix-functional theory

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Details

Original languageEnglish
Article number032503
JournalPhysical Review A
Volume93
Issue number3
DOIs
Publication statusPublished - 10 Mar 2016
Publication typeA1 Journal article-refereed

Abstract

Physically valid and numerically efficient approximations for the exchange and correlation energy are critical for reduced-density-matrix-functional theory to become a widely used method in electronic structure calculations. Here we examine the physical limits of power functionals of the form f(n,n′)=(nn′)α for the scaling function in the exchange-correlation energy. To this end we obtain numerically the minimizing momentum distributions for the three- and two-dimensional homogeneous electron gas, respectively. In particular, we examine the limiting values for the power α to yield physically sound solutions that satisfy the Lieb-Oxford lower bound for the exchange-correlation energy and exclude pinned states with the condition n(k)

Publication forum classification

Field of science, Statistics Finland