Exploring the adiabatic connection between weak- and strong-interaction limits in density functional theory

被引:12
|
作者
Perdew, JP [1 ]
Kurth, S
Seidl, M
机构
[1] Tulane Univ, Dept Phys, New Orleans, LA 70118 USA
[2] Tulane Univ, Quantum Theory Grp, New Orleans, LA 70118 USA
来源
INTERNATIONAL JOURNAL OF MODERN PHYSICS B | 2001年 / 15卷 / 10-11期
关键词
D O I
10.1142/S0217979201006197
中图分类号
O59 [应用物理学];
学科分类号
摘要
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.
引用
收藏
页码:1672 / 1683
页数:12
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