Assessment of the March-Santamaria kinetic energy pair-density functional

被引：0
|
作者：
Debajit Chakraborty
Paul W. Ayers
机构：
[1] McMaster University,Department of Chemistry and Chemical Biology
来源：
Journal of Mathematical Chemistry | 2011年 / 49卷
关键词：
Kinetic energy; Pair density functional; March-Santamaria formula;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The quality of the March-Santamaria kinetic energy function for the spin-resolved electron pair density is assessed. While the March-Santamaria functional is exact for all pair densities that arise from a single Slater determinant wavefunction, its value tends to decrease (instead of increase) with increase correlation.
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