中文

Simple model for the spherically- and system-averaged pair density: Results for two-electron atoms

材料科学 2009-11-10 v2 化学物理

摘要

As shown by Overhauser and others, accurate pair densities for the uniform electron gas may be found by solving a two-electron scattering problem with an effective screened electron-electron repulsion. In this work we explore the extension of this approach to nonuniform systems, and we discuss its potential for density functional theory. For the spherically- and system-averaged pair density of two-electron atoms we obtain very accurate short-range properties, including, for nuclear charge Z2Z\ge 2, ``on-top'' values (zero electron-electron distance) essentially indistinguishable from those coming from precise variational wavefunctions. By means of a nonlinear adiabatic connection that separates long- and short-range effects, we also obtain Kohn-Sham correlation energies whose error is less than 4 mHartree, again for Z2Z\ge 2, and short-range-only correlation energies whose accuracy is one order of magnitude better.

引用

@article{arxiv.cond-mat/0411179,
  title  = {Simple model for the spherically- and system-averaged pair density: Results for two-electron atoms},
  author = {Paola Gori-Giorgi and Andreas Savin},
  journal= {arXiv preprint arXiv:cond-mat/0411179},
  year   = {2009}
}

备注

9 pages, 6 figures (14 .eps files); revised version, to appear in Phys. Rev. A