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Unambiguous exchange–correlation energy density for Hooke's atom

✍ Scribed by Kieron Burke; Federico G. Cruz; Kin-Chung Lam

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
302 KB
Volume
70
Category
Article
ISSN
0020-7608

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✦ Synopsis

Recently, we used Helmholtz'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, E , for its calculation. We calculate this energy density for Hooke's XC Ž . 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.

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