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Large Scale GW Calculations

机译:大规模GW计算

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摘要

We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration and do not require the explicit evaluation of virtual electronic states nor the inversion of dielectric matrices. We also present a parallel implementation of the algorithm which takes advantage of separable expressions of both the single particle Green's function and the screened Coulomb interaction. The method can be used starting from density functional theory calculations performed with semilocal or hybrid functionals. We applied the newly developed technique to GW calculations of systems of unprecedented size, including water/semiconductor interfaces with thousands of electrons.
机译:我们介绍了分子,有序和无序的固体和界面的GW计算,这些计算采用了有效的轮廓变形技术进行频率积分,不需要显式评估虚拟电子状态或介电矩阵的求逆。我们还提出了该算法的并行实现,该算法利用了单个粒子格林函数和筛选的库仑相互作用的可分离表达式。可以从使用半局部或混合函数进行的密度泛函理论计算开始使用该方法。我们将新开发的技术应用于前所未有的系统的GW计算,包括具有数千个电子的水/半导体界面。

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