GW100: Comparison of Methods and Accuracy of Results Obtained with the WEST Code,Journal of Chemical Theory and Computation

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GW100: Comparison of Methods and Accuracy of Results Obtained with the WEST Code
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2018-02-03 00:00:00 , DOI: 10.1021/acs.jctc.7b00952
Marco Govoni ₁ , Giulia Galli ₁

Affiliation

The reproducibility of calculations carried out within many-body perturbation theory at the G₀W₀ level is assessed for 100 closed shell molecules and compared to that of density functional theory. We consider vertical ionization potentials (VIP) and electron affinities (VEA) obtained with five different codes: BerkeleyGW, FHI-aims, TURBOMOLE, VASP, and WEST. We review the approximations and parameters that control the accuracy of G₀W₀ results in each code, and we discuss in detail the effect of extrapolation techniques for the parameters entering the WEST code. Differences between the VIP and VEA computed with the various codes are within ∼60 and ∼120 meV, respectively, which is up to four times larger than in the case of the best results obtained with DFT codes. Vertical ionization potentials are validated against experiment and CCSD(T) quantum chemistry results showing a mean absolute relative error of ∼4% for data obtained with WEST. Our analysis of the differences between localized orbitals and plane-wave implementations points out molecules containing Cu, I, Ga, and Xe as major sources of discrepancies, which call for a re-evaluation of the pseudopotentials used for these systems in G₀W₀ calculations.

中文翻译：

GW100：使用WEST代码获得的方法和结果准确性的比较

对100个封闭壳分子评估了在多体摄动理论中在G ₀W ₀级别进行的计算的可重复性，并将其与密度泛函理论进行了比较。我们考虑使用五个不同的代码获得的垂直电离势（VIP）和电子亲和力（VEA）：BerkeleyGW，FHI-aims，TURBOMOLE，VASP和WEST。我们回顾控制G ₀W ₀精度的近似值和参数每个代码中的结果，我们将详细讨论外推技术对输入WEST代码的参数的影响。用各种代码计算出的VIP和VEA之间的差异分别在〜60和〜120 meV之内，这比用DFT代码获得最佳结果的情况大四倍。垂直电离势已针对实验和CCSD（T）量子化学结果进行了验证，对于用WEST获得的数据，CCSD（T）量子化学结果显示平均绝对相对误差为〜4％。我们对局部轨道和平面波实现之间差异的分析指出，包含Cu，I，Ga和Xe的分子是差异的主要来源，这要求重新评估这些系统在G ₀W _0中使用的pseudo势计算。

更新日期：2018-02-03

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