Assessment of density-functional approximations: Long-range correlations and self-interaction effects

J Jung; P Garcia-Gonzalez; J E Alvarellos; R W Godby

doi:10.1103/PhysRevA.69.052501

Assessment of density-functional approximations: Long-range correlations and self-interaction effects

J Jung, P Garcia-Gonzalez, J E Alvarellos, R W Godby

Physics

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

Abstract

The complex nature of electron-electron correlations is made manifest in the very simple but nontrivial problem of two electrons confined within a sphere. The description of highly nonlocal correlation and self-interaction effects by widely used local and semilocal exchange-correlation energy density functionals is shown to be unsatisfactory in most cases. Even the best such functionals exhibit significant errors in the Kohn-Sham potentials and density profiles.

Original language	English
Article number	052501
Pages (from-to)	-
Number of pages	7
Journal	Physical Review A
Volume	69
Issue number	5
DOIs	https://doi.org/10.1103/PhysRevA.69.052501
Publication status	Published - May 2004

Bibliographical note

Keywords

GENERALIZED GRADIENT APPROXIMATION
ELECTRON-GAS
ACCURATE
ENERGY

Access to Document

10.1103/PhysRevA.69.052501

godby3.pdf

Cite this

@article{dd751225262a4139a1217d0a79868b44,

title = "Assessment of density-functional approximations: Long-range correlations and self-interaction effects",

abstract = "The complex nature of electron-electron correlations is made manifest in the very simple but nontrivial problem of two electrons confined within a sphere. The description of highly nonlocal correlation and self-interaction effects by widely used local and semilocal exchange-correlation energy density functionals is shown to be unsatisfactory in most cases. Even the best such functionals exhibit significant errors in the Kohn-Sham potentials and density profiles.",

keywords = "GENERALIZED GRADIENT APPROXIMATION, ELECTRON-GAS, ACCURATE, ENERGY",

author = "J Jung and P Garcia-Gonzalez and Alvarellos, {J E} and Godby, {R W}",

note = "{\textcopyright} 2004 American Physical Society. This is an author produced version of a paper published in Physical Review A. Uploaded in accordance with the publisher's self archiving policy.",

year = "2004",

month = may,

doi = "10.1103/PhysRevA.69.052501",

language = "English",

volume = "69",

pages = "--",

journal = "Physical Review A",

issn = "1050-2947",

publisher = "American Physical Society",

number = "5",

}

TY - JOUR

T1 - Assessment of density-functional approximations: Long-range correlations and self-interaction effects

AU - Jung, J

AU - Garcia-Gonzalez, P

AU - Alvarellos, J E

AU - Godby, R W

PY - 2004/5

Y1 - 2004/5

N2 - The complex nature of electron-electron correlations is made manifest in the very simple but nontrivial problem of two electrons confined within a sphere. The description of highly nonlocal correlation and self-interaction effects by widely used local and semilocal exchange-correlation energy density functionals is shown to be unsatisfactory in most cases. Even the best such functionals exhibit significant errors in the Kohn-Sham potentials and density profiles.

AB - The complex nature of electron-electron correlations is made manifest in the very simple but nontrivial problem of two electrons confined within a sphere. The description of highly nonlocal correlation and self-interaction effects by widely used local and semilocal exchange-correlation energy density functionals is shown to be unsatisfactory in most cases. Even the best such functionals exhibit significant errors in the Kohn-Sham potentials and density profiles.

KW - GENERALIZED GRADIENT APPROXIMATION

KW - ELECTRON-GAS

KW - ACCURATE

KW - ENERGY

U2 - 10.1103/PhysRevA.69.052501

DO - 10.1103/PhysRevA.69.052501

M3 - Article

SN - 1050-2947

VL - 69

SP - -

JO - Physical Review A

JF - Physical Review A

IS - 5

M1 - 052501

ER -