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Updated: Jul 19, 2025

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通过将轮变形方法与W的分析延续相结合,加速核心级GW计算

Ramón L Panadés-Barrueta1, Dorothea Golze1

  • 1Faculty of Chemistry and Food Chemistry, Technische Universität Dresden, Dresden 01062, Germany.

Journal of chemical theory and computation
|August 11, 2023
PubMed
概括

核心级GW计算的轮变形 (CD) 方法通过CD-WAC技术得到了改进,减少了从O(N^5) 到O(N^4) 的计算缩放. 这提高了复杂系统的效率,同时保持了高精度.

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