使用多网格来降低执行互插可分密度合适的成本
Kori E Smyser1, Alec White2, Sandeep Sharma1
1Department of Chemistry, University of Colorado, Boulder, Colorado 80302, United States.
一个新的多网格ISDF算法显著降低了计算成本,用于计算周期平均场理论中的精确交换. 这一突破使得大规模的Hartree-Fock计算可以在减少内存和CPU需求的情况下实现.
科学领域:
- 计算化学计算化学
- 材料科学 材料科学 材料科学
- 量子力学就是量子力学.
背景情况:
- 在周期系统中计算精确的交换是计算密集的.
- 使用互极分离密度拟合 (ISDF) 进行两电子积分的分解一直是一个瓶.
- 以前的方法面临着内存和CPU成本的挑战,限制了系统大小.
研究的目的:
- 开发一种更高效的算法,用于计算周期平均场计算中的确切交换.
- 为了降低与ISDF步骤相关的计算成本 (CPU和内存).
- 为了研究更大,更复杂的周期系统.
主要方法:
- 实现一个多网格ISDF算法.
- 两个电子积分的分解成张量超收缩 (THC) 形式.
- 与以前的方法相比,对新算法的性能分析.
主要成果:
- 降低了ISDF步骤的CPU成本,从立方缩放到二次缩放,减少了近两个数量级.
- 存储因子化两电子积分的内存成本降低了高达35的因子.
- 在没有磁盘使用的单个节点上,在大型钻石超级电池 (17,000多个基本函数) 上成功进行了哈特里-福克计算.
结论:
- 多网格ISDF算法大大提高了周期平均场计算的效率.
- 这种方法显著降低了计算障碍,使得对更大系统的研究成为可能.
- 进一步与线性缩放算法的集成有望实现更大的计算速度.
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