VASP on a GPU: application to exact-exchange calculations of the stability of elemental boron

TL;DR

This paper demonstrates a GPU-accelerated implementation of VASP that significantly speeds up exact-exchange calculations in density functional theory, enabling detailed studies of elemental boron structures.

Contribution

The authors ported VASP to GPU, achieving a 5-20x performance boost for exact-exchange calculations and analyzing its impact on stability predictions of boron allotropes.

Findings

GPU implementation accelerates exact-exchange calculations by up to 20 times.

Performance bottlenecks are identified and discussed.

Application to boron structures confirms stability trends at low temperatures.

Abstract

General purpose graphical processing units (GPU's) offer high processing speeds for certain classes of highly parallelizable computations, such as matrix operations and Fourier transforms, that lie at the heart of first-principles electronic structure calculations. Inclusion of exact-exchange increases the cost of density functional theory by orders of magnitude, motivating the use of GPU's. Porting the widely used electronic density functional code VASP to run on a GPU results in a 5-20 fold performance boost of exact-exchange compared with a traditional CPU. We analyze performance bottlenecks and discuss classes of problems that will benefit from the GPU. As an illustration of the capabilities of this implementation, we calculate the lattice stability {\alpha}- and {\beta}-rhombohedral boron structures utilizing exact-exchange. Our results confirm the energetic preference for symmetry-breaking partial occupation of the {\beta}-rhombohedral structure at low temperatures, but does not resolve the stability of {\alpha} relative to {\beta}.