1 research outputs found
The static parallel distribution algorithms for hybrid density-functional calculations in HONPAS package
Hybrid density-functional calculation is one of the most commonly adopted
electronic structure theory used in computational chemistry and materials
science because of its balance between accuracy and computational cost.
Recently, we have developed a novel scheme called NAO2GTO to achieve linear
scaling (Order-N) calculations for hybrid density-functionals. In our scheme,
the most time-consuming step is the calculation of the electron repulsion
integrals (ERIs) part. So how to create an even distribution of these ERIs in
parallel implementation is an issue of particular importance. Here, we present
two static scalable distributed algorithms for the ERIs computation. Firstly,
the ERIs are distributed over ERIs shell pairs. Secondly, the ERIs is
distributed over ERIs shell quartets. In both algorithms, the calculation of
ERIs is independent of each other, so the communication time is minimized. We
show our speedup results to demonstrate the performance of these static
parallel distributed algorithms in the Hefei Order-N packages for \textit{ab
initio} simulations (HONPAS)