用Koopmans定理和Wannier函数修正分子和固体的带隙
Band gap corrections for molecules and solids using Koopmans theorem and Wannier functions
摘要：
提出了一种基于Koopmans定理的修正密度泛函理论中Kohn-Sham本征能的方法。该方法提供了一种适用于分子和固体电子结构计算的通用方法。它没有任何可调参数，计算成本在DFT水平。对于固体，计算的本征能不仅与带隙，而且与其他价带和导带的能量的实验符合得很好。对于分子，计算的本征能与实验电离势和电子亲合势吻合得很好，并显示出比传统的Delta自洽场（？SCF）结果。
英文摘要：
We have proposed a method for correcting the Kohn-Sham eigen energies in the density functional theory (DFT) based on the Koopmans theorem using Wannier functions. The method provides a general approach applicable for molecules and solids for electronic structure calculations. It does not have any adjustable parameters and the computational cost is at the DFT level. For solids, the calculated eigen energies agree well with the experiments for not only the band gaps, but also the energies of other valence and conduction bands. For molecules, the calculated eigen energies agree well with the experimental ionization potentials and electron affinities, and show better trends than the traditional Delta-self-consistent-field (?SCF) results.
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