GPU Acceleration of Numerical Atomic Orbitals-Based Density Functional Theory Algorithms within the ABACUS package

TL;DR

This paper demonstrates how GPGPU acceleration significantly enhances the performance of density functional theory calculations within the ABACUS package, enabling larger and more complex materials simulations.

Contribution

The authors developed GPGPU algorithms for ABACUS to efficiently construct and diagonalize Hamiltonians, improving computational speed for large systems.

Findings

Achieved substantial speedup in electronic structure calculations

Enabled simulations of systems with up to 10,444 atoms

Validated acceleration on twisted bilayer graphene

Abstract

With the fast developments of high-performance computing, first-principles methods based on quantum mechanics play a significant role in materials research, serving as fundamental tools for predicting and analyzing various properties of materials. However, the inherent complexity and substantial computational demands of first-principles algorithms, such as density functional theory, limit their use in larger systems. The rapid development of heterogeneous computing, particularly General-Purpose Graphics Processing Units (GPGPUs), has heralded new prospects for enhancing the performance and cost-effectiveness of first-principles algorithms. We utilize GPGPUs to accelerate the electronic structure algorithms in Atomic-orbital Based Ab-initio Computation at USTC (ABACUS), a first-principles computational package based on the linear combination of atomic orbitals (LCAO) basis set. We design algorithms on GPGPU to efficiently construct and diagonalize the Hamiltonian of a given system, including the related force and stress calculations. The effectiveness of this computational acceleration has been demonstrated through calculations on twisted bilayer graphene with the system size up to 10,444 atoms.