Electronic structure analysis of self-consistent embedding theory for quantum/molecular mechanics simulations
文献类型：期刊论文
| 作者 | X. Zhang ; C. Y. Wang ; G. Lu |
| 刊名 | Physical Review B
 |
| 出版日期 | 2008 |
| 卷号 | 78期号:23 |
| 关键词 | aluminium density functional theory electronic density of states Fermi level pseudopotential methods energy-density functionals wave basis-set molecular-dynamics metals systems |
| ISSN号 | 1098-0121 |
| 中文摘要 | The self-consistent embedding theory provides a rigorous framework for quantum/molecular mechanics simulations of materials. By using crystalline aluminum as an example, we present a critical analysis on the accuracy of the embedding theory, focusing on the electronic structure of the primary quantum mechanics region. We examine the influence of embedding potential on the structural energy, local density of states, total electronic density, and electronic states at the Fermi energy of the primary quantum system. The analysis illustrates the success and limitations of the embedding scheme in describing the electronic structure of the primary quantum region. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/33345]  |
| 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 | X. Zhang,C. Y. Wang,G. Lu. Electronic structure analysis of self-consistent embedding theory for quantum/molecular mechanics simulations[J]. Physical Review B,2008,78(23). |
| APA | X. Zhang,C. Y. Wang,&G. Lu.(2008).Electronic structure analysis of self-consistent embedding theory for quantum/molecular mechanics simulations.Physical Review B,78(23). |
| MLA | X. Zhang,et al."Electronic structure analysis of self-consistent embedding theory for quantum/molecular mechanics simulations".Physical Review B 78.23(2008). |
入库方式： OAI收割
来源：金属研究所
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