Multiscale modeling of single vacancy state

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	Multiscale modeling of single vacancy state
	L. B. Zheng; C. Y. Wang
	2005
发表期刊	Acta Physica Sinica
ISSN	1000-3290
卷号	54 期号:11 页码:5274-5280
摘要	Based on multiscale concurrent algorithm, we have implemented a unified dynamics scheme and investigated displacement distribution, oscillation behavior, energy fluctuation, charge density difference and the effect of environment of single vacancy system. The displacement distribution and the related behavior reflect the quantum effect of single vacancy. At the same time, the calculations of the total energy and charge density difference revealed the effect of environment and indicated the coupling between the classical and quantum effects.
部门归属	tsing hua univ, dept phys, beijing 100084, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;zheng, lb (reprint author), tsing hua univ, dept phys, beijing 100084, peoples r china;zhenglibao@tsinghua.org.cn
关键词	Multiscale Hybrid Algorithm Unified Dynamics Electron State Atomic Displacement Density-functional Theory Molecular-dynamics Length Scales Electronic-structure Simulation Metals Systems Coefficients Potentials Continuum
URL	查看原文
WOS记录号	WOS:000233221800051
引用统计	被引频次：4[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/321006/35277
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	L. B. Zheng,C. Y. Wang. Multiscale modeling of single vacancy state[J]. Acta Physica Sinica,2005,54(11):5274-5280.
APA	L. B. Zheng,&C. Y. Wang.(2005).Multiscale modeling of single vacancy state.Acta Physica Sinica,54(11),5274-5280.
MLA	L. B. Zheng,et al."Multiscale modeling of single vacancy state".Acta Physica Sinica 54.11(2005):5274-5280.