Journal article
Assessment of the March-Santamaria kinetic energy pair-density functional
Abstract
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.
Authors
Chakraborty D; Ayers PW
Journal
Journal of Mathematical Chemistry, Vol. 49, No. 8,
Publisher
Springer Nature
Publication Date
September 2011
DOI
10.1007/s10910-011-9861-0
ISSN
0259-9791