A divide-and-conquer method with approximate Fermi levels for parallel computations
A divide-and-conquer method with approximate Fermi levels for parallel computations
复制标题
一种用于并行计算的近似费米能级的分治法
DOI：
10.1007/s00214-015-1650-6
复制
发表时间：
2015
期刊：
影响因子：
--
通讯作者：
Takeshi Yoshikawa and Hiromi Nakai
中科院分区：
文献类型：
--
作者：
M. Okoshi;T. Atsumi;H. Nakai;Takeshi Yoshikawa and Hiromi Nakai
本文提出了两种用于并行计算的线性标度分治自洽场（DC-SCF）算法。这些算法通过采用近似费米能级，使确定公共费米能级所需的网络通信量最小化。一种算法在DC-SCF迭代过程中采用准收敛费米能级，另一种算法使用单个子系统的准收敛电子数。数值计算表明，两种方法并行效率高，且精度不降低。
This study proposes two efficient algorithms of the linear-scaling divide-and-conquer self-consistent field (DC-SCF) method for parallel computations. These algorithms minimize the amount of network communication required for determining the common Fermi level by adopting an approximate Fermi level. One algorithm adopts the quasi-converged Fermi level during DC-SCF iterations, while the other uses the quasi-converged electron numbers of individual subsystems. A numerical assessment demonstrates the high parallel efficiency for both methods without loss in accuracy.