Exchange energy  in the local Airy  gas approximation

Levente Vitos; B. Johansson; J. Kollár; Hans Lomholt Skriver

doi:10.1103/PhysRevB.62.10046

Exchange energy in the local Airy gas approximation

Levente Vitos, B. Johansson, J. Kollár, Hans Lomholt Skriver

Research output: Contribution to journal › Journal article › Research › peer-review

528 Downloads (Pure)

Abstract

The Airy gas model of the edge electron gas is used to construct an exchange-energy functional that is an alternative to those obtained in the local-density and generalized-gradient approximations. Test calculations for rare-gas atoms, molecules, solids, and surfaces show that the Airy gas functional performs better than the local-density approximation in all cases and better than the generalized-gradient approximation for solids and surfaces.

Original language	English
Journal	Physical Review B Condensed Matter
Volume	62
Issue number	15
Pages (from-to)	10046-10050
ISSN	0163-1829
DOIs	https://doi.org/10.1103/PhysRevB.62.10046
Publication status	Published - 2000

Bibliographical note

Copyright (2000) American Physical Society

Keywords

SEMICONDUCTORS
ACCURATE
GENERALIZED GRADIENT APPROXIMATION
CHARGE-DENSITY
SURFACES
ALL-ELECTRON
DENSITY-FUNCTIONAL-THEORY

Access to Document

10.1103/PhysRevB.62.10046

VitosFinal published version, 78.9 KB

http://link.aps.org/doi/10.1103/PhysRevB.62.10046

OpenUrl availability

Full text

Cite this

@article{f4843dfdebab44dab260fa8b6307bad0,

title = "Exchange energy in the local Airy gas approximation",

abstract = "The Airy gas model of the edge electron gas is used to construct an exchange-energy functional that is an alternative to those obtained in the local-density and generalized-gradient approximations. Test calculations for rare-gas atoms, molecules, solids, and surfaces show that the Airy gas functional performs better than the local-density approximation in all cases and better than the generalized-gradient approximation for solids and surfaces.",

keywords = "SEMICONDUCTORS, ACCURATE, GENERALIZED GRADIENT APPROXIMATION, CHARGE-DENSITY, SURFACES, ALL-ELECTRON, DENSITY-FUNCTIONAL-THEORY",

author = "Levente Vitos and B. Johansson and J. Koll{\'a}r and Skriver, {Hans Lomholt}",

note = "Copyright (2000) American Physical Society",

year = "2000",

doi = "10.1103/PhysRevB.62.10046",

language = "English",

volume = "62",

pages = "10046--10050",

journal = "Physical Review B Condensed Matter",

issn = "0163-1829",

publisher = "American Physical Society",

number = "15",

}

TY - JOUR

T1 - Exchange energy in the local Airy gas approximation

AU - Vitos, Levente

AU - Johansson, B.

AU - Kollár, J.

AU - Skriver, Hans Lomholt

N1 - Copyright (2000) American Physical Society

PY - 2000

Y1 - 2000

N2 - The Airy gas model of the edge electron gas is used to construct an exchange-energy functional that is an alternative to those obtained in the local-density and generalized-gradient approximations. Test calculations for rare-gas atoms, molecules, solids, and surfaces show that the Airy gas functional performs better than the local-density approximation in all cases and better than the generalized-gradient approximation for solids and surfaces.

AB - The Airy gas model of the edge electron gas is used to construct an exchange-energy functional that is an alternative to those obtained in the local-density and generalized-gradient approximations. Test calculations for rare-gas atoms, molecules, solids, and surfaces show that the Airy gas functional performs better than the local-density approximation in all cases and better than the generalized-gradient approximation for solids and surfaces.

KW - SEMICONDUCTORS

KW - ACCURATE

KW - GENERALIZED GRADIENT APPROXIMATION

KW - CHARGE-DENSITY

KW - SURFACES

KW - ALL-ELECTRON

KW - DENSITY-FUNCTIONAL-THEORY

U2 - 10.1103/PhysRevB.62.10046

DO - 10.1103/PhysRevB.62.10046

M3 - Journal article

SN - 0163-1829

VL - 62

SP - 10046

EP - 10050

JO - Physical Review B Condensed Matter

JF - Physical Review B Condensed Matter

IS - 15

ER -