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Local density approximations from finite systems

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JournalPhysical Review B
DateAccepted/In press - 7 Nov 2016
DatePublished (current) - 23 Nov 2016
Issue number20
Volume94
Number of pages11
Original languageEnglish

Abstract

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.

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©2016 American Physical Society. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details

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