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qiwei505

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[交流] 【求助】现在有什么软件可以准确计算出晶体的能带能隙呢已有11人参与

我想从理论上对晶体的能带结构进行分析计算，可是得出的结果与实验值差距较大，只能定性的分析。我想问下有没有什么方法可以准确计算出能带结构？哪位老师知道指点一下？尽量详细些，谢谢！

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1楼 2010-04-26 08:52:26

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gavinliu7390(金币+2):谢谢交流！ 2010-04-26 10:58

The GW method

Calculations of ground-state and excited-state properties of materials have been one of
the major goals of condensed matter physics. Ground-state properties of solids have
been extensively investigated for several decades within the standard density functional
theory. Excited-state properties, on the other hand, were relatively unexplored in ab initio
calculations until a decade ago. The most suitable approach up to now for studying excited-
state properties of extended systems is the Green function method. To calculate the Green
function one requires the self-energy operator which is non-local and energy dependent.
In this article we describe the GW approximation which has turned out to be a fruitful
approximation to the self-energy. The Green function theory, numerical methods for
carrying out the self-energy calculations, simpliﬁed schemes, and applications to various
systems are described. Self-consistency issue and new developments beyond the GW
approximation are also discussed as well as the success and shortcomings of the GW
approximation.