低缩放的算法为GW和受约束的随机相近似使用对称性调整的插曲可分离密度合适
Chia-Nan Yeh1, Miguel A Morales1
1Center for Computational Quantum Physics, Flatiron Institute, New York, New York 10010, United States.
Journal of chemical theory and computation
|April 10, 2024
概括
我们为GW开发了高效的算法,并使用对称性调整的互极分离密度拟合使用受约束的随机相近似计算. 这些方法提供与系统大小的立方缩放和与k点的线性缩放,用于大规模材料模拟.
科学领域:
- 计算材料科学科学 计算材料科学
- 量子化学 是一个量子化学.
- 凝聚物质物理学 凝聚物质物理学
背景情况:
- 准确的电子结构计算对于理解材料特性至关重要.
- 传统的多体方法经常受到高计算成本的影响,限制了它们对大型系统的应用.
- 结合晶体对称性可以显著提高计算效率.
研究的目的:
- 为GW和受约束的随机相近似 (cRPA) 计算开发低缩放算法.
- 为了在晶体系统中提高计算性能,利用空间组对称性.
- 为了证明这些方法在密度函数理论之外的大规模多体计算中的适用性.
主要方法:
- 适应对称度的互极分离密度合适 (ISDF) 程序.
- 将空间组对称性纳入GW和cRPA配方中.
- 在系统大小中使用立方缩放和在k点中使用线性缩放开发算法.
主要成果:
- 实现了GW和cRPA的系统大小的立方缩放和k点的线性缩放.
- 通过与现有文献数据进行比较,验证了方法.
- 在大型系统上证明了效率,包括在六角化中出现缺陷的下折的哈密尔顿人.
结论:
- 开发的基于ISDF的方法为多体计算提供了显著的效率提高.
- 这些算法一般适用于晶体系统,不管是基础集还是准粒子近似.
- 强调ISDF在材料科学中解决大规模量子力学模拟方面的潜力.
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