超越随机相位近似的$GW$计算的量子场方法
A Finite-field Approach for $GW$ Calculations Beyond the Random Phase Approximation
摘要：
我们描述了一个有限场的方法来计算密度响应函数，它允许有效的$G_0W_0$和$G_0W_0Γ_0$计算超出随机相位近似。该方法是很容易适用于密度泛函计算与杂化泛函。我们提出的结果的分子和固体的电子性质，我们讨论了一个一般的计划，以克服缓慢收敛的准粒子能量从$G_0W_0Γ_0$计算，作为一个功能的基组用于代表的介电矩阵。
英文摘要：
We describe a finite-field approach to compute density response functions, which allows for efficient $G_0W_0$ and $G_0W_0Γ_0$ calculations beyond the random phase approximation. The method is easily applicable to density functional calculations performed with hybrid functionals. We present results for the electronic properties of molecules and solids and we discuss a general scheme to overcome slow convergence of quasiparticle energies obtained from $G_0W_0Γ_0$ calculations, as a function of the basis set used to represent the dielectric matrix.
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