Unambiguous exchange-correlation energy density for Hooke\textquoterights atom (bibtex)
by Kieron Burke, Federico G. Cruz, Kin-Chung Lam
Abstract:
Recently, we used Helmholtz\textquoterights theorem to construct an unambiguous exchange-correlation energy density for use in density functional theory. This energy density requires only knowledge of the density dependence of the exchange-correlation energy functional, EXC, for its calculation. We calculate this energy density for Hooke\textquoterights atom in three different regimes: the high-density (or weakly correlated) limit; a moderate density, comparable to that of the He atom; and a low density, in which the system is strongly correlated. We compare the exact unambiguous energy density with approximate energy densities found from approximate energy functionals. The exchange-correlation energy can be deduced directly from the density in the highly correlated limit and a new formula for the high-density limit of the correlation energy is given. \copyright 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 583-589, 1998
Reference:
Unambiguous exchange-correlation energy density for Hooke\textquoterights atom Kieron Burke, Federico G. Cruz, Kin-Chung Lam, International Journal of Quantum Chemistry 70, 583-589 (1998).
Bibtex Entry:
@article{BCLb98,
	Pub-num = {47},
	Abstract = {Recently, we used Helmholtz{\textquoteright}s theorem to construct an unambiguous exchange-correlation energy density for use in density functional theory. This energy density requires only knowledge of the density dependence of the exchange-correlation energy functional, EXC, for its calculation. We calculate this energy density for Hooke{\textquoteright}s atom in three different regimes: the high-density (or weakly correlated) limit; a moderate density, comparable to that of the He atom; and a low density, in which the system is strongly correlated. We compare the exact unambiguous energy density with approximate energy densities found from approximate energy functionals. The exchange-correlation energy can be deduced directly from the density in the highly correlated limit and a new formula for the high-density limit of the correlation energy is given. {\copyright} 1998 John Wiley \& Sons, Inc. Int J Quant Chem 70: 583-589, 1998},
	Author = {Kieron Burke and Cruz, Federico G. and Lam, Kin-Chung},
	Date-Modified = {2013-02-12 00:16:04 +0000},
	Doi = {10.1002/(SICI)1097-461X(1998)70:4/5<583::AID-QUA4>3.0.CO;2-R},
	Issn = {1097-461X},
	Journal = {International Journal of Quantum Chemistry},
	Number = {4-5},
	Pages = {583-589},
	Publisher = {John Wiley \& Sons, Inc.},
	Title = {Unambiguous exchange-correlation energy density for Hooke{\textquoteright}s atom},
	Url = {http://onlinelibrary.wiley.com/doi/10.1002/%28SICI%291097-461X%281998%2970:4/5%3C583::AID-QUA4%3E3.0.CO;2-R/abstract},
	Volume = {70},
	Year = {1998},
	Bdsk-Url-1 = {http://dx.doi.org/10.1002/(SICI)1097-461X(1998)70:4/5%3C583::AID-QUA4%3E3.0.CO;2-R}}
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