有限空轨道数下GW计算的库仑空穴求和和能量：一种改进的静态余项法
Coulomb-hole summations and energies for GW calculations with limited number of empty orbitals: a modified static remainder approach
摘要：
从头算GW计算是计算许多材料的光谱性质的标准方法。在传统的实现方法中，计算成本最高的部分是在收敛电子自能所需的大量空轨道上的生成和求和。我们提出了一个计划，以减少使用修改后的静态剩余近似，这是简单的实施，并产生准确的自能量为散装和分子系统的空轨道的典型数量的一小部分，空状态的总和。
英文摘要：
Ab initio GW calculations are a standard method for computing the spectroscopic properties of many materials. The most computationally expensive part in conventional implementations of the method is the generation and summation over the large number of empty orbitals required to converge the electron self energy. We propose a scheme to reduce the summation over empty states by the use of a modified static-remainder approximation, which is simple to implement and yields accurate self energies for both bulk and molecular systems requiring a small fraction of the typical number of empty orbitals.
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