Linear-scaling density-functional-theory calculations of electronic structure based on real-space grids: design, analysis, and scalability test of parallel algorithms
F. Shimojo et al., Linear-scaling density-functional-theory calculations of electronic structure based on real-space grids: design, analysis, and scalability test of parallel algorithms, COMP PHYS C, 140(3), 2001, pp. 303-314
We have implemented parallel algorithms for density-functional-theory (DFT)
based electronic-structure calculations. These include a plane-wave based
algorithm, a real-space-grid algorithm based on a high-order finite differe
nce method, and a linear-scaling real-space algorithm using localized orbit
als. Parallelization schemes are described for these algorithms, and the co
mputational complexity and the communications involved in the resulting par
allel algorithms are analyzed. Scalability tests of these algorithms on mas
sively parallel computers show that the linear-scaling DFT algorithm is hig
hly scalable. For a 110,592-atom gallium arsenide system on 1024 IBM SP3 pr
ocessors, the parallel efficiency is as high as 93%. (C) 2001 Elsevier Scie
nce B.V. All rights reserved.