Deterministic and Faster GW Calculations with a Reduced Number of Valence States: O(N² ln N) Scaling in the Plane-Waves Formalism.

IF 5.7 1区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Chemical Theory and Computation Pub Date : 2024-11-19 DOI:10.1021/acs.jctc.4c00657

Simone Cigagna, Giacomo Menegatti, Paolo Umari

引用次数: 0

Abstract

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.

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减少价态数量的确定性和更快的 GW 计算：平面波形式主义中的 O(N2 ln N) 缩放。

我们介绍了一种方法，用于减少进入计算筛选库仑相互作用 W 的价态数量。这样，以 N 表示系统的一般大小，计算成本就从典型的 O(N4) 降到了更有利的 O(N2 ln N)。这种方法对大型模型结构非常有效。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，后者可以利用直接空间中模拟单元的对称性。与标准实施方案相比，我们的二次扩展速度提高了近 10 倍，可扩展至千余个原子。我们的方案可以扩展到任何线性响应计算。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Chemical Theory and Computation 化学-物理：原子、分子和化学物理

CiteScore

9.90

自引率

16.40%

发文量

568

审稿时长

1 months

期刊介绍： The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.

Deterministic and Faster GW Calculations with a Reduced Number of Valence States: O(N2 ln N) Scaling in the Plane-Waves Formalism.

Abstract

Deterministic and Faster GW Calculations with a Reduced Number of Valence States: O(N² ln N) Scaling in the Plane-Waves Formalism.