Simple impurity embedded in a spherical jellium: Approximations of density functional theory compared to quantum Monte Carlo benchmarks

@article{Bajdich2011SimpleIE,
  title={Simple impurity embedded in a spherical jellium: Approximations of density functional theory compared to quantum Monte Carlo benchmarks},
  author={Michal Bajdich and Paul R. C. Kent and Jeongnim Kim and Fernando A Reboredo},
  journal={Physical Review B},
  year={2011},
  volume={84}
}
We study the electronic structure of a spherical jellium in the presence of a central Gaussian impurity. We test how well the resulting inhomogeneity effects beyond spherical jellium are reproduced by several approximations of density functional theory (DFT). Four rungs of Perdew's ladder of DFT functionals, namely, local density approximation, generalized gradient approximation (GGA), meta-GGA, and orbital-dependent hybrid functionals are compared against our quantum Monte Carlo (QMC… Expand
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References

Density-functional theory of atoms and molecules
Current studies in density functional theory and density matrix functional theory are reviewed, with special attention to the possible applications within chemistry. Topics discussed include theExpand