DOI: 10.1063/1.477479. Unambiguous exchange-correlation energy density

Unambiguous exchange-correlation energy density

10.1063/1.477479

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

An exact exchange-correlation energy density is constructed using only knowledge of the density dependence of the exchange-correlation energy functional, EXC. The energy density does not depend on the choice of origin, and allows direct comparison between any functional approximation and the exact quantity. The asymptotic behavior of this energy density contains the exact ionization potential. The relative performance of approximation energy functionals is reflected in this energy density, i.e., the local approximation is moderately accurate, generalized gradient approximations work better, while hybrids with exact exchange work best. The intershell spike in atoms is highlighted in this energy density. The energy density can also be calculated for solids, and has implications for many areas of density-functional theory.

Bibliography

Burke, K., Cruz, F. G., & Lam, K.-C. (1998). Unambiguous exchange-correlation energy density. The Journal of Chemical Physics, 109(19), 8161â8167.

Authors 3

Kieron Burke (first)
Federico G. Cruz (additional)
Kin-Chung Lam (additional)

References 59 Referenced 117

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:34 a.m.)
Deposited	1 year, 6 months ago (Feb. 5, 2024, 3:47 p.m.)
Indexed	2 months, 2 weeks ago (June 10, 2025, 3:47 a.m.)
Issued	26 years, 9 months ago (Nov. 15, 1998)
Published	26 years, 9 months ago (Nov. 15, 1998)
Published Print	26 years, 9 months ago (Nov. 15, 1998)

Funders 0

None

BibTeX

@article{Burke_1998, title={Unambiguous exchange-correlation energy density}, volume={109}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.477479}, DOI={10.1063/1.477479}, number={19}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Burke, Kieron and Cruz, Federico G. and Lam, Kin-Chung}, year={1998}, month=nov, pages={8161–8167} }

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