A divide-and-conquer method with approximate Fermi levels for parallel computations

作者：Yoshikawa Takeshi; Nakai Hiromi^*

来源：Theoretical Chemistry Accounts, 2015, 134(5): 53.

DOI：10.1007/s00214-015-1650-6

• Linear-scaling computation
• Common Fermi level
• Self-consistent field calculation
• Parallel computation
• Divide-and-conquer method

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.

• 出版日期2015-4-11