Variational QMC study of a Hydrogen atom in jellium with comparison to LSDA and LSDA-SIC solutionsReportar como inadecuado



 Variational QMC study of a Hydrogen atom in jellium with comparison to LSDA and LSDA-SIC solutions


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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.



Autor: Andrew I. Duff; James F. Annett

Fuente: https://archive.org/







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