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An O(N~3) implementation of Hedins GW approximation for molecules

机译:Hedins GW逼近分子的O(N〜3)实现

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We describe an implementation of Hedins GW approximation for molecules and clusters, the complexity of which scales as O(N~3) with the number of atoms. Our method is guided by two strategies: (i) to respect the locality of the underlying electronic interactions and (ii) to avoid the singularities of Greens functions by manipulating, instead, their spectral functions using fast Fourier transform methods. To take into account the locality of the electronic interactions, we use a local basis of atomic orbitals and, also, a local basis in the space of their products. We further compress the screened Coulomb interaction into a space of lower dimensions for speed and to reduce memory requirements. The improved scaling of our method with respect to most of the published methodologies should facilitate GW calculations for large systems. Our implementation is intended as a step forward towards the goal of predicting, prior to their synthesis, the ionization energies and electron affinities of the large molecules that serve as constituents of organic semiconductors.
机译:我们描述了一种针对分子和簇的Hedins GW逼近的实现,其复杂性随着原子数的增加而缩放为O(N〜3)。我们的方法以两种策略为指导:(i)尊重潜在电子相互作用的局部性;(ii)通过使用快速傅里叶变换方法来操纵Greens函数的频谱函数,从而避免Greens函数的奇异性。为了考虑电子相互作用的局部性,我们使用原子轨道的局部基础,也使用其产品空间中的局部基础。我们进一步将筛选出的库仑交互作用压缩到较小尺寸的空间中,以提高速度并减少内存需求。相对于大多数已公开的方法论,我们方法的改进缩放比例应有助于大型系统的GW计算。我们的实现旨在朝着在合成之前预测用作有机半导体成分的大分子的电离能和电子亲和力的目标迈出一步。

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