Local density approximations from finite systems

Michael Entwistle, M. J P Hodgson, Jack Wetherell, B. Longstaff, James David Ramsden, Rex William Godby

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The local density approximation (LDA) constructed through quantum Monte Carlo calculations of the homogeneous electron gas (HEG) is the most common approximation to the exchange-correlation functional in density functional theory. We introduce an alternative set of LDAs constructed from slablike systems of one, two, and three electrons that resemble the HEG within a finite region, and illustrate the concept in one dimension. Comparing with the exact densities and Kohn-Sham potentials for various test systems, we find that the LDAs give a good account of the self-interaction correction, but are less reliable when correlation is stronger or currents flow.

Original languageEnglish
Article number205134
Number of pages11
JournalPhysical Review B
Issue number20
Publication statusPublished - 23 Nov 2016

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