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American Physical Society, Physical review B, 20(85)

DOI: 10.1103/physrevb.85.205140

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Exchange-correlation potentials for inhomogeneous electron systems in two dimensions from exact diagonalization: comparison with the local-spin-density approximation

Journal article published in 2012 by Ilja Makkonen ORCID, Mikko M. Ervasti, Ville J. Kauppila, Ari Harju ORCID
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This paper is available in a repository.

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Abstract

We consider electronic exchange and correlation effects in density-functional calculations of two-dimensional systems. Starting from wave function calculations of total energies and electron densities of inhomogeneous model systems, we derive corresponding exchange-correlation potentials and energies. We compare these with predictions of the local-spin-density approximation and discuss its accuracy. Our data will be useful as reference data in testing, comparing and parametrizing exchange and correlation functionals for two-dimensional electronic systems. ; Comment: Submitted to Physical Review B on January 3, 2012. Second revised version submitted on April 13, 2012