by Ales Zupan, John P. Perdew, Kieron Burke and Causà, Mauro
Abstract:
We present an analysis of local or semilocal density functionals for the exchange-correlation energy by decomposing them into their gradients rs (local Seitz radius), ζ (relative spin polarization), and s (reduced density gradient). We explain the numerical method pertaining to this kind of analysis and present results for a few atoms and ions. The atomic shell structure is prominent, and only the ranges 0 < rs < 10 and 0 < s < 3 are important. The low-density and large-gradient domains, where the approximations for the exchange-correlation energy are least trustworthy, have very little weight. \copyright 1997 John Wiley & Sons, Inc.
Reference:
Density-gradient analysis for density functional theory: Application to atoms Ales Zupan, John P. Perdew, Kieron Burke and Causà, Mauro, International Journal of Quantum Chemistry 61, 835-845 (1997).
Bibtex Entry:
@article{ZPBC97,
Pub-num = {033},
Abstract = {We present an analysis of local or semilocal density functionals for the exchange-correlation energy by decomposing them into their gradients rs (local Seitz radius), ζ (relative spin polarization), and s (reduced density gradient). We explain the numerical method pertaining to this kind of analysis and present results for a few atoms and ions. The atomic shell structure is prominent, and only the ranges 0 < rs < 10 and 0 < s < 3 are important. The low-density and large-gradient domains, where the approximations for the exchange-correlation energy are least trustworthy, have very little weight. {\copyright} 1997 John Wiley \& Sons, Inc.},
Author = {Ales Zupan and John P. Perdew and Kieron Burke and Caus{\`a}, Mauro},
Date-Modified = {2013-02-12 00:16:04 +0000},
Doi = {10.1002/(SICI)1097-461X(1997)61:5<835::AID-QUA9>3.0.CO;2-X},
Issn = {1097-461X},
Journal = {International Journal of Quantum Chemistry},
Number = {5},
Pages = {835-845},
Publisher = {John Wiley \& Sons, Inc.},
Title = {Density-gradient analysis for density functional theory: Application to atoms},
Url = {http://dx.doi.org/10.1002/(SICI)1097-461X(1997)61:5<835::AID-QUA9>3.0.CO;2-X},
Volume = {61},
Year = {1997},
Bdsk-Url-1 = {http://dx.doi.org/10.1002/(SICI)1097-461X(1997)61:5%3C835::AID-QUA9%3E3.0.CO;2-X}}