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

被引:13
作者
Zhang, Xu [1 ,2 ]
Wang, Chong-Yu [1 ,3 ]
Lu, Gang [2 ]
机构
[1] Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China
[2] Calif State Univ Northridge, Dept Phys & Astron, Northridge, CA 91330 USA
[3] Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
来源
PHYSICAL REVIEW B | 2008年 / 78卷 / 23期
关键词
aluminium; density functional theory; electronic density of states; Fermi level; pseudopotential methods;
D O I
10.1103/PhysRevB.78.235119
中图分类号
T [工业技术];
学科分类号
08 ;
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.
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页数:5
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