Local density approximations from finite systems

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 sys...

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Bibliographic Details
Published in:arXiv.org 2016-11
Main Authors: Entwistle, Mike, Hodgson, Matthew, Wetherell, Jack, Longstaff, Bradley, Ramsden, James, Godby, Rex
Format: Article
Language:English
Subjects:
Approximation
Density functional theory
Electron gas
Mathematical analysis
Online Access:Get full text
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Summary: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.
ISSN:2331-8422
DOI:10.48550/arxiv.1611.01443