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arXiv · 2604.11139

GPU acceleration of plane-wave density functional theory calculations in Abinit

Ioanna-Maria Lygatsika·Marc Sarraute·Lucas Baguet·Pierre Kestener·Marc Torrent
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Abstract

We report on the GPU port of the Abinit high-performance simulation code for plane-wave DFT calculations. Large-scale electronic structure calculations require computing the electronic wave function by solving the Kohn-Sham equations discretized over a large number of plane waves. Porting such calculations to GPU nodes relies not only on extensive usage of vendor libraries from a development perspective, but also on algorithmic revisions of the iterative diagonalization procedure in the resolution of the Kohn-Sham equations to identify GPU-efficient mathematical operations (linear algebra, FFTs) applied to the wave function distributed in memory. The present contribution discusses the Abinit implementation on multi-GPU architectures, providing detailed performance results for heterogeneous CPU-GPU nodes versus CPU nodes. Particular attention is given to comparing two diagonalization algorithms---Locally Optimal Block Preconditioned Conjugate Gradient and Chebyshev polynomial filtering---in terms of GPU efficiency.

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Ioanna-Maria Lygatsika, Marc Sarraute, Lucas Baguet, Pierre Kestener, Marc Torrent. 2026-04-13. GPU acceleration of plane-wave density functional theory calculations in Abinit. https://arxiv.org/abs/2604.11139

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