Variational QMC study of a hydrogen atom in jellium with comparison to LSDA and self-interaction corrected LSDA solutions

Andrew I. Duff; James F. Annett

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Variational QMC study of a hydrogen atom in jellium with comparison to LSDA and self-interaction corrected LSDA solutions

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摘要

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 1 eV 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.

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《Physical review, B. Condensed matter and materials physics》 |2007年第11期|115113.1-115113.7|共9页
作者
Andrew I. Duff; James F. Annett;
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作者单位

H. H. Wills Physics Laboratory, University of Bristol, Bristol BS8 1TL, United Kingdom;

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正文语种英语
中图分类固体物理学;
关键词
electron gas; fermi gas; quantum monte carlo methods; density functional theory; local density approximation; gradient and other corrections; density-functional theory;

Variational QMC study of a hydrogen atom in jellium with comparison to LSDA and self-interaction corrected LSDA solutions

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