ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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, EXC, for its calculation. We calculate this energy density for Hooke'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. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 583-589, 1998
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
