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.
- Common Fermi level
- Divide-and-conquer method
- Linear-scaling computation
- Parallel computation
- Self-consistent field calculation
ASJC Scopus subject areas
- Physical and Theoretical Chemistry