Density functional for short-range correlation: Accuracy of the random-phase approximation for isoelectronic energy changes

被引:149
作者
Yan, ZD
Perdew, JP
Kurth, S [1 ]
机构
[1] Tulane Univ, Dept Phys, New Orleans, LA 70118 USA
[2] Tulane Univ, Quantum Theory Grp, New Orleans, LA 70118 USA
关键词
D O I
10.1103/PhysRevB.61.16430
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Within a density-functional context, the random-phase approximation (RPA) for the correlation energy makes a short-range error that is well suited for correction by a local spin density or generalized-gradient approximation (GGA). Here we construct a GGA for the short-range correction, following the same reliable procedure used earlier to construct the GGA for the whole exchange-correlation energy: real-space cutoff of the spurious long-range contribution to the gradient expansion of the hole around an electron. The resulting density functional is nearly local and predicts a substantial correction to the RPA correlation energy of an atom but very small corrections to the RPA atomization energy of a molecule, which may by itself come close to "chemical accuracy" and to the RPA surface energy of a metal. A by-product of this work is a density functional for the system-averaged correlation hole within RPA.
引用
收藏
页码:16430 / 16439
页数:10
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