RRS-PBC： a molecular approach for periodic systems

Technically, when dealing with a perfect crystal, methods （PBC） in conjunction with plane-wave basis sets are widely in k-（reciprocal） space that impose periodic boundary conditions used. Chemists, however, tend to think of a solid as a giant mole- cule, which offers a molecular way to describe a so...

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Bibliographic Details
Published in:Science China. Chemistry 2014-10, Vol.57 (10), p.1399-1404
Main Authors: Zhang, Igor Ying, Jiang, Jun, Gao, Bin, Xu, Xin, Luo, Yi
Format: Article
Language:English
Subjects:
band structures
Boundary conditions
boundary effects
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
FCM
finite cluster model
k-空间
periodic boundary condition
Plane waves
分子
周期性边界条件
实空间
系统
结晶处理
边界效应
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Summary:Technically, when dealing with a perfect crystal, methods （PBC） in conjunction with plane-wave basis sets are widely in k-（reciprocal） space that impose periodic boundary conditions used. Chemists, however, tend to think of a solid as a giant mole- cule, which offers a molecular way to describe a solid by using a finite cluster model （FCM）. However, FCM may fail to sim- ulate a perfect crystal due to its inevitable boundary effects. We propose an RRS-PBC method that extracts the k-space infor- mation of a perfect crystalline solid out of a reduced real space （RRS） of an FCM. We show that the inevitable boundary effects in an FCM are eliminated naturally to achieve converged high-quality band structures.
ISSN:1674-7291
1869-1870
DOI:10.1007/s11426-014-5183-y