Unambiguous exchange-correlation energy density for Hooke\textquoterights atom (bibtex)

by Kieron Burke, Cruz, Federico G. and Lam, Kin-Chung

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, Cruz, Federico G. and Lam, Kin-Chung, International Journal of Quantum Chemistry 70, 583-589 (1998).

Bibtex Entry:

@article{BCLb98, Pub-num = {047}, 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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