Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2007-05-18
Physics
Condensed Matter
Strongly Correlated Electrons
16 pages, 9 Postscript figures
Scientific paper
10.1103/PhysRevB.76.115113
A Hydrogen atom immersed in a finite jellium sphere is solved using variational quantum Monte Carlo (VQMC). The same system is also solved using density functional theory (DFT), in both the local spin density (LSDA) and self-interaction correction (SIC) approximations. The immersion energies calculated using these methods, as functions of the background density of the jellium, are found to lie within 1eV of each other with minima in approximately the same positions. The DFT results show overbinding relative to the VQMC result. The immersion energies also suggest an improved performance of the SIC over the LSDA relative to the VQMC results. The atom-induced density is also calculated and shows a difference between the methods, with a more extended Friedel oscillation in the case of the VQMC result.
Annett James F.
Duff Andrew I.
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