Towards an exact treatment of exchange and correlation in materials: Application to the "CO adsorption puzzle" and other systems
文献类型：期刊论文
| 作者 | Q. M. Hu ; K. Reuter ; M. Scheffler |
| 刊名 | Physical Review Letters
 |
| 出版日期 | 2007 |
| 卷号 | 98期号:17 |
| 关键词 | site preference pt(111) surfaces cu(111) solids |
| ISSN号 | 0031-9007 |
| 中文摘要 | 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. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/33588]  |
| 专题 | 金属研究所_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). |
入库方式： OAI收割
来源：金属研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。