Achieving linear scaling in exchange-correlation density functional quadratures
Achieving linear scaling in exchange-correlation density functional quadratures
复制标题
DOI：
10.1016/0009-2614(96)00600-8
复制
发表时间：
1996-07-26
影响因子：
2.8
通讯作者：
Frisch, MJ
中科院分区：
文献类型：
--
作者：
Stratmann, RE;Scuseria, GE;Frisch, MJ
我们提出了一套新的原子配分函数（重量计划）密度泛函求积，产生类似的精度，但大大快于广泛使用的算法贝克。采用有效的筛选技术，我们已经实现了近线性缩放与分子大小在两个重量计划。此外，使用具有相似的显著基函数集合的网格点的微批次，我们还在密度（和其他感兴趣的量）的评估中在适度的分子尺寸下实现了近线性缩放。我们证明了我们的数值积分方法在基准计算石墨片和金刚石块，包含多达400个原子和3500个收缩高斯的近线性标度特性。
We present a new set of atomic partition functions (weight scheme) for density functional quadratures that yields similar accuracy but is substantially faster than the widely used algorithm of Becke. Employing efficient screening techniques, we have achieved near-linear scaling with molecular size in both weight schemes. Furthermore, using microbatches of grid points that have similar sets of significant basis functions, we have also achieved near-linear scaling at modest molecular sizes in the evaluation of the density (and other quantities of interest). We demonstrate the near-linear scaling properties of our numerical integration method in benchmark calculations of graphitic sheets and diamond chunks that contain up to 400 atoms and 3500 contracted Gaussians.