Towards an exact treatment of exchange and correlation in materials: Application to the "CO adsorption puzzle" and other systems

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	Towards an exact treatment of exchange and correlation in materials: Application to the "CO adsorption puzzle" and other systems
	Q. M. Hu; K. Reuter; M. Scheffler
	2007
发表期刊	Physical Review Letters
ISSN	0031-9007
卷号	98 期号:17
摘要	It is shown that the errors of present-day exchange-correlation (XC) functionals are rather short ranged. For extended systems, the correction can therefore be evaluated by analyzing properly chosen clusters and employing highest-quality quantum chemistry methods. The XC correction rapidly approaches a universal dependence with cluster size. The method is applicable to bulk systems as well as to defects in the bulk and at surfaces. It is demonstrated here for CO adsorption at transition-metal surfaces, where present-day XC functionals dramatically fail to predict the correct adsorption site, and for the crystal bulk cohesive energy.
部门归属	max planck gesell, fritz haber inst, d-14195 berlin, germany. univ calif santa barbara, dept chem, santa barbara, ca 93106 usa. univ calif santa barbara, dept biochem & mat, santa barbara, ca 93106 usa. cas, inst met res, shenyang 110016, peoples r china.;hu, qm (reprint author), max planck gesell, fritz haber inst, faradayweg 4-6, d-14195 berlin, germany
关键词	Site Preference Pt(111) Surfaces Cu(111) Solids
URL	查看原文
WOS记录号	WOS:000246803900037
引用统计	被引频次：112[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/33588
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Q. M. Hu,K. Reuter,M. Scheffler. Towards an exact treatment of exchange and correlation in materials: Application to the "CO adsorption puzzle" and other systems[J]. Physical Review Letters,2007,98(17).
APA	Q. M. Hu,K. Reuter,&M. Scheffler.(2007).Towards an exact treatment of exchange and correlation in materials: Application to the "CO adsorption puzzle" and other systems.Physical Review Letters,98(17).
MLA	Q. M. Hu,et al."Towards an exact treatment of exchange and correlation in materials: Application to the "CO adsorption puzzle" and other systems".Physical Review Letters 98.17(2007).