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

Access to Document

10.1103/PhysRevB.94.205134

composite
©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
Accepted author manuscript, 1.12 MB

Cite this

@article{813245324dc346a18b6d8982d32cf50e,

title = "Local density approximations from finite systems",

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.",

author = "Michael Entwistle and Hodgson, {M. J P} and Jack Wetherell and B. Longstaff and Ramsden, {James David} and Godby, {Rex William}",

note = "{\textcopyright}2016 American Physical Society. This is an author-produced version of the published paper. Uploaded in accordance with the publisher{\textquoteright}s self-archiving policy. Further copying may not be permitted; contact the publisher for details",

year = "2016",

month = nov,

day = "23",

doi = "10.1103/PhysRevB.94.205134",

language = "English",

volume = "94",

journal = "Physical Review B",

issn = "1098-0121",

publisher = "American Physical Society",

number = "20",

}

TY - JOUR

T1 - Local density approximations from finite systems

AU - Entwistle, Michael

AU - Hodgson, M. J P

AU - Wetherell, Jack

AU - Longstaff, B.

AU - Ramsden, James David

AU - Godby, Rex William

N1 - ©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

PY - 2016/11/23

Y1 - 2016/11/23

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84997794592&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.94.205134

DO - 10.1103/PhysRevB.94.205134

M3 - Article

AN - SCOPUS:84997794592

SN - 1098-0121

VL - 94

JO - Physical Review B

JF - Physical Review B

IS - 20

M1 - 205134

ER -

Local density approximations from finite systems

Abstract

Bibliographical note

Access to Document

Other files and links

Cite this