GPU acceleration of LCAO basis set first-principle calculations

Abstract

First-principles calculation software is of significant importance to material research and development, serving as a fundamental resource for analyzing the microscopic structure and properties of materials. Nevertheless, limitations on the scale of computations and the associated cost restrict the applicability of first-principles calculation within the materials field. The rapid development of heterogeneous computing, particularly General-Purpose Graphics Processing Units (GPGPUs), have heralded new prospects for the enhancement and cost-effectiveness of scientific computing. Utilizing GPGPUs, this paper boost the existing algorithms in Atomic-orbital Based Ab-initio Computation at UStc (ABACUS), a first-principles calculation software grounded on the linear combination of atomic orbitals (LCAO) basis set, with an overarching objective of increasing computation speed. The effectiveness of the computational acceleration has been clearly demonstrated through calculations on twisted bilayer graphene systems, spanning a wide range of scales, with systems as large as 10,444 carbon atoms.