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

Autor:	Duff, Andrew I., Annett, James F.
Rok vydání:	2007
Předmět:	Condensed Matter - Strongly Correlated Electrons
Druh dokumentu:	Working Paper
DOI:	10.1103/PhysRevB.76.115113
Popis:	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. Comment: 16 pages, 9 Postscript figures
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/0705.2702 Zobrazit plný text záznamu View this record from Arxiv