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Deterministic and Faster GW Calculations with a Reduced Number of Valence States: O(N2 ln N) Scaling in the Plane-Waves Formalism.
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2024-11-19 , DOI: 10.1021/acs.jctc.4c00657
Simone Cigagna,Giacomo Menegatti,Paolo Umari

We introduce a method for reducing the number of valence states entering the calculation of screened the Coulomb interaction W in GW calculations. In this way, denoting with N the generic size of a system, the computational cost is brought from the typical O(N4) to the more favorable O(N2 ln N). The method becomes effective for large model structures. For enhancing the potentialities of our scheme, we combined it with a linear-response GW approach, which can exploit the symmetries of the simulation cell in direct space. We registered quadratic scaling up to more than thousand atoms with an almost 10-fold speed-up with respect to a standard implementation. Our scheme can be extended to any linear response calculation.

中文翻译:


确定性和更快的 GW 计算,价态数量减少:平面波形式中的 O(N2 ln N) 缩放。



我们介绍了一种减少在 GW 计算中筛选库仑相互作用 W 计算的价态数量的方法。通过这种方式,用 N 表示系统的一般大小,计算成本从典型的 O(N4) 带到更有利的 O(N2 ln N)。该方法对大型模型结构有效。为了增强我们方案的潜力,我们将其与线性响应 GW 方法相结合,该方法可以利用模拟单元在直接空间中的对称性。我们记录了高达一千多个原子的二次缩放,与标准实现相比,速度提高了近 10 倍。我们的方案可以扩展到任何线性响应计算。
更新日期:2024-11-19
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