Local density approximations from finite systems

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

doi:10.1103/PhysRevB.94.205134

Local density approximations from finite systems

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

Physics

Research output: Contribution to journal › Article › peer-review

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
Article number	205134
Number of pages	11
Journal	Physical Review B
Volume	94
Issue number	20
DOIs	https://doi.org/10.1103/PhysRevB.94.205134
Publication status	Published - 23 Nov 2016

Bibliographical note

©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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AU - Godby, Rex William

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Local density approximations from finite systems

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