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

J. Jung; P. García-González; 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. García-González, J. E. Alvarellos, R. W. Godby

Department of Physics

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

20 Scopus citations

Abstract

The capabilities and limitations of local and semilocal exchange-correlation (XC) energy functionals were analyzed. It was found that the complexity of the quantum electron-electron correlations might prevent any approaches from properly describing the ground-state properties of systems. A coherent set of conceptual progressive improvements starting from the strictly local approximation was observed. The dependence on the density variation and finally including information from KS orbitals through its associated kinetic-energy density was also considered.

Original language	English
Article number	052501
Pages (from-to)	052501-1-052501-7
Journal	Physical Review A - Atomic, Molecular, and Optical Physics
Volume	69
Issue number	5 A
DOIs	https://doi.org/10.1103/PhysRevA.69.052501
State	Published - May 2004

Access to Document

10.1103/PhysRevA.69.052501

Cite this

@article{092d2b99a7ab414f96916dcc0440952a,

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

abstract = "The capabilities and limitations of local and semilocal exchange-correlation (XC) energy functionals were analyzed. It was found that the complexity of the quantum electron-electron correlations might prevent any approaches from properly describing the ground-state properties of systems. A coherent set of conceptual progressive improvements starting from the strictly local approximation was observed. The dependence on the density variation and finally including information from KS orbitals through its associated kinetic-energy density was also considered.",

author = "J. Jung and P. Garc{\'i}a-Gonz{\'a}lez and Alvarellos, {J. E.} and Godby, {R. W.}",

year = "2004",

month = may,

doi = "10.1103/PhysRevA.69.052501",

language = "English",

volume = "69",

pages = "052501--1--052501--7",

journal = "Physical Review A - Atomic, Molecular, and Optical Physics",

issn = "1050-2947",

publisher = "American Physical Society",

number = "5 A",

}

TY - JOUR

T1 - Assessment of density-functional approximations

T2 - Long-range correlations and self-interaction effects

AU - Jung, J.

AU - García-González, P.

AU - Alvarellos, J. E.

AU - Godby, R. W.

PY - 2004/5

Y1 - 2004/5

N2 - The capabilities and limitations of local and semilocal exchange-correlation (XC) energy functionals were analyzed. It was found that the complexity of the quantum electron-electron correlations might prevent any approaches from properly describing the ground-state properties of systems. A coherent set of conceptual progressive improvements starting from the strictly local approximation was observed. The dependence on the density variation and finally including information from KS orbitals through its associated kinetic-energy density was also considered.

AB - The capabilities and limitations of local and semilocal exchange-correlation (XC) energy functionals were analyzed. It was found that the complexity of the quantum electron-electron correlations might prevent any approaches from properly describing the ground-state properties of systems. A coherent set of conceptual progressive improvements starting from the strictly local approximation was observed. The dependence on the density variation and finally including information from KS orbitals through its associated kinetic-energy density was also considered.

UR - http://www.scopus.com/inward/record.url?scp=3042712110&partnerID=8YFLogxK

U2 - 10.1103/PhysRevA.69.052501

DO - 10.1103/PhysRevA.69.052501

M3 - Article

AN - SCOPUS:3042712110

SN - 1050-2947

VL - 69

SP - 052501-1-052501-7

JO - Physical Review A - Atomic, Molecular, and Optical Physics

JF - Physical Review A - Atomic, Molecular, and Optical Physics

IS - 5 A

M1 - 052501

ER -

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

Abstract

Access to Document

Other files and links

Fingerprint

Cite this