A Fully Linear Response G(0)W(0) Method That Scales Linearly up to Tens of Thousands of Cores

一种可线性扩展到数万个核心的完全线性响应 G(0)W(0) 方法

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Abstract

We present a G(0)W(0) approach that is based on the evaluation of the linear response of the actions of the G(0) and W(0) operators. In this way we avoid sums over empty one-particle orbitals and do not have to explicitly develop the screened Coulomb interaction W(0) on a dedicated basis. For a given orbital, the self-energy is found by summing terms relative to a set of points in the real-space simulation cell. This permits us to easily control the ratio of the accuracy to the computational cost. A trivial parallelization strategy allows strong linear scaling up to tens of thousands of computing cores.

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