Electronic structure analysis of self-consistent embedding theory for quantum/molecular mechanics simulations

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	Electronic structure analysis of self-consistent embedding theory for quantum/molecular mechanics simulations
	X. Zhang; C. Y. Wang; G. Lu
	2008
发表期刊	Physical Review B
ISSN	1098-0121
卷号	78 期号:23
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.
部门归属	[zhang, xu; wang, chong-yu] tsinghua univ, dept phys, beijing 100084, peoples r china. [zhang, xu; lu, gang] calif state univ northridge, dept phys & astron, northridge, ca 91330 usa. [wang, chong-yu] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;zhang, x (reprint author), tsinghua univ, dept phys, beijing 100084, peoples r china, peoples r china;ganglu@csun.edu
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
URL	查看原文
WOS记录号	WOS:000262245400048
引用统计	被引频次：13[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/321006/33345
专题	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).