Open Access
Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry
JOHN P. PERDEW
1
,
ADRIENN RUZSINSZKY
1
,
Gábor I Csonka
2
,
G. Csonka
2
,
Lucian A Constantin
1
,
Lucian Florin Constantin
1
,
JIANWEI SUN
1
,
J. Q. Sun
1
Publication type: Journal Article
Publication date: 2009-07-10
scimago Q1
wos Q1
SJR: 2.856
CiteScore: 15.6
Impact factor: 9.0
ISSN: 00319007, 10797114
PubMed ID:
19659225
General Physics and Astronomy
Abstract
Semilocal density functionals for the exchange-correlation energy are needed for large electronic systems. The Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized gradient approximation (meta-GGA) is semilocal and usefully accurate, but predicts too-long lattice constants. Recent "GGA's for solids" yield good lattice constants but poor atomization energies of molecules. We show that the construction principle for one of them (restoring the density gradient expansion for exchange over a wide range of densities) can be used to construct a "revised TPSS" meta-GGA with accurate lattice constants, surface energies, and atomization energies for ordinary matter.
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578
Total citations:
578
Citations from 2025:
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(7.09%)
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PERDEW J. P. et al. Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry // Physical Review Letters. 2009. Vol. 103. No. 2. 026403
GOST all authors (up to 50)
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PERDEW J. P., RUZSINSZKY A., Csonka G. I., Csonka G., Constantin L. A., Constantin L. F., SUN J., Sun J. Q. Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry // Physical Review Letters. 2009. Vol. 103. No. 2. 026403
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RIS
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TY - JOUR
DO - 10.1103/physrevlett.103.026403
UR - https://doi.org/10.1103/physrevlett.103.026403
TI - Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry
T2 - Physical Review Letters
AU - PERDEW, JOHN P.
AU - RUZSINSZKY, ADRIENN
AU - Csonka, Gábor I
AU - Csonka, G.
AU - Constantin, Lucian A
AU - Constantin, Lucian Florin
AU - SUN, JIANWEI
AU - Sun, J. Q.
PY - 2009
DA - 2009/07/10
PB - American Physical Society (APS)
IS - 2
VL - 103
PMID - 19659225
SN - 0031-9007
SN - 1079-7114
ER -
Cite this
BibTex (up to 50 authors)
Copy
@article{2009_PERDEW,
author = {JOHN P. PERDEW and ADRIENN RUZSINSZKY and Gábor I Csonka and G. Csonka and Lucian A Constantin and Lucian Florin Constantin and JIANWEI SUN and J. Q. Sun},
title = {Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry},
journal = {Physical Review Letters},
year = {2009},
volume = {103},
publisher = {American Physical Society (APS)},
month = {jul},
url = {https://doi.org/10.1103/physrevlett.103.026403},
number = {2},
pages = {026403},
doi = {10.1103/physrevlett.103.026403}
}