Journal
INTERNATIONAL JOURNAL OF MODERN PHYSICS B
Volume 15, Issue 10-11, Pages 1672-1683Publisher
WORLD SCIENTIFIC PUBL CO PTE LTD
DOI: 10.1142/S0217979201006197
Keywords
-
Ask authors/readers for more resources
If the electron-electron repulsion in an atom or molecule were very weak, it could be treated by orbital-based perturbation theory. If this repulsion were very strong, it could be treated in a model of strict correlation. A simple interaction strength interpolation between these two limits, at fixed electron density, can describe the reality that lies between the extremes. By working entirely within a sophisticated density functional approximation, the meta-generalized gradient approximation, we find that the interpolation error is only about 0.1 % for the exchange-correlation energy and about 4 kcal/mole = 0.17 eV for the atomization energy. We also find that real systems probably lie close to the radius of convergence of density functional perturbation theory.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available