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.
Original language | English |
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Article number | 205134 |
Number of pages | 11 |
Journal | Physical Review B |
Volume | 94 |
Issue number | 20 |
DOIs | |
Publication status | Published - 23 Nov 2016 |