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首页> 外文期刊>Physica status solidi, B. Basic research >Local ab initio schemes to include correlations in the calculated band structure of semiconductors and insulators
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Local ab initio schemes to include correlations in the calculated band structure of semiconductors and insulators

机译：局部从头算方案，将相关性包括在计算出的半导体和绝缘体的能带结构中

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摘要

Two basic methods to assess correlation effects on an ab initio level for excited states in semiconductors and insulators are presented. The construction of an effective Hamiltonian and a Green's function approach are described. Both methods are based on a local description of the correlation effects, using Wannier-type Hartree-Fock orbitals as a starting point. Numerical efficiency is derived from the combination of the correlation methods with a general incremental scheme, which allows to focus on the important correlation contributions and arranges them in rapidly converging series. This scheme also gives a guideline to the economic use of suitable approximations for different contributions. The methods suggested lead to systematically improvable numerical results. Their feasibility is demonstrated in applications to the valence bands of Si and C and the band structures of the ionic crystals LiH and LiF A good overall agreement with experiments is achieved. [References: 45]
机译：提出了两种基本的方法来评估半导体和绝缘体中激发态从头算级的相关效应。描述了有效哈密顿量法和格林函数法的构造。两种方法都基于对相关效应的局部描述，以Wannier型Hartree-Fock轨道为起点。数值效率是从相关方法与一般增量方案的组合中得出的，该方法可以专注于重要的相关贡献并将其按快速收敛的序列进行排列。该方案还为不同贡献的合适近似值的经济使用提供了指南。建议的方法导致系统地改进数值结果。在将其应用于Si和C的价带以及离子晶体LiH和LiF的能带结构时，证明了它们的可行性。与实验取得了良好的总体一致性。 [参考：45]

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