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Levels of self-consistency in the GW approximation

机译:GW近似中的自洽水平

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We perform GW calculations on atoms and diatomic molecules at different levels of self-consistencyand investigate the effects of self-consistency on total energies, ionization potentials, and particle number conservation. We further propose a partially self-consistent GW scheme in which we keep the correlation part of the self-energy fixed within the self-consistency cycle. This approximation iscompared to the fully self-consistent GW results and to the GW_0and the G_0W_0approximations. Total energies, ionization potentials, and two-electron removal energies obtained with our partiallyself-consistent GW approximation are in excellent agreement with fully self-consistent GW resultswhile requiring only a fraction of the computational effort. We also find that self-consistent andpartially self-consistent schemes provide ionization energies of similar quality as the G_0W_0valuesbut yield better total energies and energy differences.
机译:我们在不同的自洽水平上对原子和双原子分子执行GW计算,并研究自洽对总能量,电离势和粒子数守恒的影响。我们进一步提出了一种部分自洽的GW方案,其中我们将自能量的相关部分固定在自洽周期内。此近似值与完全自洽的GW结果以及GW_0和G_0W_0近似值相比。通过我们的部分自洽的GW近似值获得的总能量,电离势和二电子去除能与完全自洽的GW结果非常吻合,而只需要计算工作的一小部分。我们还发现,自洽和部分自洽方案可提供与G_0W_0值相似质量的电离能,但产生更好的总能量和能量差。

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