The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package

TL;DR

This paper introduces a dynamic parallel distribution algorithm for hybrid density-functional calculations in the HONPAS package, improving load balancing and scalability for large-scale quantum chemistry computations on supercomputers.

Contribution

It presents a novel dynamic parallel scheme for HFX calculations that enhances load balancing and reduces communication overhead in large-scale density-functional computations.

Findings

Achieved perfect load balancing of ERI calculations.

Demonstrated good scalability on Tianhe-2 supercomputers.

Validated performance on molecular and solid-state systems.

Abstract

This work presents a dynamic parallel distribution scheme for the Hartree-Fock exchange~(HFX) calculations based on the real-space NAO2GTO framework. The most time-consuming electron repulsion integrals~(ERIs) calculation is perfectly load-balanced with 2-level master-worker dynamic parallel scheme, the density matrix and the HFX matrix are both stored in the sparse format, the network communication time is minimized via only communicating the index of the batched ERIs and the final sparse matrix form of the HFX matrix. The performance of this dynamic scalable distributed algorithm has been demonstrated by several examples of large scale hybrid density-functional calculations on Tianhe-2 supercomputers, including both molecular and solid states systems with multiple dimensions, and illustrates good scalability.