Journal of Mathematical Chemistry

, Volume 37, Issue 3, pp 211-231

First online:

Electron correlation studies by means of local-scaling transformations and electron-pair density functions

  • Elmer G. ValderramaAffiliated withKimika Fakultatea, Euskal Herriko Unibertsitatea
  • , Jesus M. UgaldeAffiliated withKimika Fakultatea, Euskal Herriko Unibertsitatea Email author 

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Electron correlation is one long standing problem of computational electronic structure theory. Even more, with the advent of the density functional theory and, in particular, with its Kohn–Sham implementation, the separation of the non-dynamical and dynamical components of the electron correlation has became an unavoidable requirement towards construction of reliable exchange-correlation functionals. In this paper, we address the analysis of the separation of the non-dynamical and dynamical electron correlation effects from two complementary viewpoints, namely, analysis of the correlation energy components and the analysis of the electron-pair density. The former approach will make use of the local-scaling transformations and the latter will be based on the study of intracule and extracule densities.


intracule electron correlation local scaling Density Functional Theory electron pair density